N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide

C20H11Cl2F2N3O — CID 130288434

IUPACN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
SMILESN#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C20H11Cl2F2N3O/c21-13-3-1-11(2-4-13)19(18-6-5-14(22)10-26-18)27-20(28)12-7-16(23)15(9-25)17(24)8-12/h1-8,10,19H,(H,27,28)/t19-/m0/s1
InChIKeyUCCRZIBAPPYBFS-IBGZPJMESA-N
MW418.23 g/mol
LogP5.06
Rot. Bonds4

About N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide

N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide (PubChem CID 130288434) has the molecular formula C20H11Cl2F2N3O and a molecular weight of 418.23 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
PubChem CID130288434
Molecular FormulaC20H11Cl2F2N3O
Molecular Weight418.23 g/mol
Exact Mass417.02
IUPAC NameN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
SMILESN#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C20H11Cl2F2N3O/c21-13-3-1-11(2-4-13)19(18-6-5-14(22)10-26-18)27-20(28)12-7-16(23)15(9-25)17(24)8-12/h1-8,10,19H,(H,27,28)/t19-/m0/s1
InChIKeyUCCRZIBAPPYBFS-IBGZPJMESA-N
XLogP5.06
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 55.06
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-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 139548512
3-chloro-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-fluorobenzamide
CID 145056345
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288151
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-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide
CID 121264758
1-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 145056400
N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288163
N-[(S)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-5-cyanofuran-2-carboxamide
CID 130288152
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide (CID 130288434) is N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide is N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1F.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
The InChIKey is UCCRZIBAPPYBFS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H11Cl2F2N3O/c21-13-3-1-11(2-4-13)19(18-6-5-14(22)10-26-18)27-20(28)12-7-16(23)15(9-25)17(24)8-12/h1-8,10,19H,(H,27,28)/t19-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide has a molecular weight of 418.23 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide is sourced from PubChem (CID 130288434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).