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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).