2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide

C29H31FN4O2 — CID 71170091

IUPAC2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide
SMILESCCCCCC(CC)NC(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H31FN4O2/c1-3-5-6-7-23(4-2)31-29(36)21-12-17-25-26(18-21)34-27(33-25)19-10-15-24(16-11-19)32-28(35)20-8-13-22(30)14-9-20/h8-18,23H,3-7H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyJMUFOQHWXZJASW-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.71
Rot. Bonds10

About 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide

2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide (PubChem CID 71170091) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide
PubChem CID71170091
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide
SMILESCCCCCC(CC)NC(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H31FN4O2/c1-3-5-6-7-23(4-2)31-29(36)21-12-17-25-26(18-21)34-27(33-25)19-10-15-24(16-11-19)32-28(35)20-8-13-22(30)14-9-20/h8-18,23H,3-7H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyJMUFOQHWXZJASW-UHFFFAOYSA-N
XLogP6.71
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-hexan-3-yl-3H-benzimidazole-5-carboxamide
CID 71169857
2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide
CID 71169861
N-(4-fluorophenyl)-2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740081
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
4-methoxy-N-[4-[6-(pentanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 20694879
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
N-[4-(6-benzoyl-1H-benzimidazol-2-yl)phenyl]-4-(propanoylamino)benzamide
CID 17372812
2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 58953911
4-butoxy-N-[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 54858428
1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide
CID 60516536
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide (CID 71170091) is 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide is CCCCCC(CC)NC(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is JMUFOQHWXZJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-3-5-6-7-23(4-2)31-29(36)21-12-17-25-26(18-21)34-27(33-25)19-10-15-24(16-11-19)32-28(35)20-8-13-22(30)14-9-20/h8-18,23H,3-7H2,1-2H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide?
2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 6.71, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71170091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).