3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide

C20H11Cl3FN3O — CID 130288359

IUPAC3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2ccc(Cl)cn2)cc1Cl
InChIInChI=1S/C20H11Cl3FN3O/c21-14-4-6-18(26-10-14)19(11-3-5-17(24)16(23)7-11)27-20(28)12-1-2-13(9-25)15(22)8-12/h1-8,10,19H,(H,27,28)/t19-/m0/s1
InChIKeyHKYRASZNQRZTLA-IBGZPJMESA-N
MW434.69 g/mol
LogP5.57
Rot. Bonds4

About 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide

3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide (PubChem CID 130288359) has the molecular formula C20H11Cl3FN3O and a molecular weight of 434.69 g/mol. Its IUPAC name is 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
PubChem CID130288359
Molecular FormulaC20H11Cl3FN3O
Molecular Weight434.69 g/mol
Exact Mass433.00
IUPAC Name3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2ccc(Cl)cn2)cc1Cl
InChIInChI=1S/C20H11Cl3FN3O/c21-14-4-6-18(26-10-14)19(11-3-5-17(24)16(23)7-11)27-20(28)12-1-2-13(9-25)15(22)8-12/h1-8,10,19H,(H,27,28)/t19-/m0/s1
InChIKeyHKYRASZNQRZTLA-IBGZPJMESA-N
XLogP5.57
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288340
3-chloro-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-fluorobenzamide
CID 145056345
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 130288434
1-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 145056400
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288151
N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide
CID 121264758
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]benzamide
CID 130288420
N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264422
N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288163
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-(2-hydroxyethoxy)-3-methylbenzamide
CID 130288596
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206
N-[(4-chlorophenyl)-(4-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide;N-[(4-chlorophenyl)-(4-methyl-2-pyridinyl)methyl]-4-cyano-3-methylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide
CID 162164311

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide?
The IUPAC name of 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide (CID 130288359) is 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide.
What is the SMILES notation for 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide?
The canonical SMILES for 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2ccc(Cl)cn2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide?
The InChIKey is HKYRASZNQRZTLA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H11Cl3FN3O/c21-14-4-6-18(26-10-14)19(11-3-5-17(24)16(23)7-11)27-20(28)12-1-2-13(9-25)15(22)8-12/h1-8,10,19H,(H,27,28)/t19-/m0/s1.
What are the key properties of 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide?
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide has a molecular weight of 434.69 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide is sourced from PubChem (CID 130288359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).