N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide

C24H14ClF2N3O — CID 166687529

IUPACN-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NC(c2ccc(Cl)c(F)c2)c2nccc3ccccc23)cc1F
InChIInChI=1S/C24H14ClF2N3O/c25-19-8-7-15(11-21(19)27)22(23-18-4-2-1-3-14(18)9-10-29-23)30-24(31)16-5-6-17(13-28)20(26)12-16/h1-12,22H,(H,30,31)
InChIKeySORBUPMVDZNKAE-UHFFFAOYSA-N
MW433.85 g/mol
LogP5.56
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide

N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide (PubChem CID 166687529) has the molecular formula C24H14ClF2N3O and a molecular weight of 433.85 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide
PubChem CID166687529
Molecular FormulaC24H14ClF2N3O
Molecular Weight433.85 g/mol
Exact Mass433.08
IUPAC NameN-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NC(c2ccc(Cl)c(F)c2)c2nccc3ccccc23)cc1F
InChIInChI=1S/C24H14ClF2N3O/c25-19-8-7-15(11-21(19)27)22(23-18-4-2-1-3-14(18)9-10-29-23)30-24(31)16-5-6-17(13-28)20(26)12-16/h1-12,22H,(H,30,31)
InChIKeySORBUPMVDZNKAE-UHFFFAOYSA-N
XLogP5.56
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.85
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(3-chloro-2-pyridinyl)methyl]-3-fluorobenzamide
CID 130288176
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-cyano-3-fluorobenzamide
CID 130288340
N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264422
N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 139548512
N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288379
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130293885
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288151
4-chloro-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71144078
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide (CID 166687529) is N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)NC(c2ccc(Cl)c(F)c2)c2nccc3ccccc23)cc1F.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide?
The InChIKey is SORBUPMVDZNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF2N3O/c25-19-8-7-15(11-21(19)27)22(23-18-4-2-1-3-14(18)9-10-29-23)30-24(31)16-5-6-17(13-28)20(26)12-16/h1-12,22H,(H,30,31).
What are the key properties of N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide?
N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide has a molecular weight of 433.85 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 166687529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).