A1AFD

(5-bromopyridin-3-yl){4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone

Created:	2024-02-23
Last modified:	2024-11-20

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1 entries where A1AFD is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	18

2D diagram of A1AFD

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Chemical Component Summary
Name	(5-bromopyridin-3-yl){4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
Systematic Name (OpenEye OEToolkits)	(5-bromanylpyridin-3-yl)-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]methanone
Formula	C₂₃ H₂₁ Br Cl N₃ O
Molecular Weight	470.789
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(cnc1)C(=O)N1CCN(CC1)C(c1ccc(Cl)cc1)c1ccccc1
SMILES	CACTVS	3.385	Clc1ccc(cc1)[CH](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br
Canonical SMILES	CACTVS	3.385	Clc1ccc(cc1)[C@@H](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br
InChI	InChI	1.06	InChI=1S/C23H21BrClN3O/c24-20-14-19(15-26-16-20)23(29)28-12-10-27(11-13-28)22(17-4-2-1-3-5-17)18-6-8-21(25)9-7-18/h1-9,14-16,22H,10-13H2/t22-/m0/s1
InChIKey	InChI	1.06	HUHIPWIDNVSBFL-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
PubChem	1267739

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