2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide

C29H27FN4O2 — CID 58953911

IUPAC2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2nc(-c3ccc(C(=O)NC4CC5CCC4CC5)cc3)[nH]c2c1
InChIInChI=1S/C29H27FN4O2/c30-22-10-12-23(13-11-22)31-29(36)21-9-14-24-26(16-21)33-27(32-24)19-5-7-20(8-6-19)28(35)34-25-15-17-1-3-18(25)4-2-17/h5-14,16-18,25H,1-4,15H2,(H,31,36)(H,32,33)(H,34,35)
InChIKeyVLJGBJCKFNNWCF-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.93
Rot. Bonds5

About 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide

2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 58953911) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID58953911
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2nc(-c3ccc(C(=O)NC4CC5CCC4CC5)cc3)[nH]c2c1
InChIInChI=1S/C29H27FN4O2/c30-22-10-12-23(13-11-22)31-29(36)21-9-14-24-26(16-21)33-27(32-24)19-5-7-20(8-6-19)28(35)34-25-15-17-1-3-18(25)4-2-17/h5-14,16-18,25H,1-4,15H2,(H,31,36)(H,32,33)(H,34,35)
InChIKeyVLJGBJCKFNNWCF-UHFFFAOYSA-N
XLogP5.93
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-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

N-(4-fluorophenyl)-2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740081
N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 58953887
N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide
CID 20740044
N-(2-bicyclo[2.2.1]heptanyl)-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 20740008
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-(2-bicyclo[2.2.1]heptanyl)-2-[4-[[(1S,4S,8S,10S)-12-tricyclo[6.3.1.04,10]dodecanyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 58953888
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169238
2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-hexan-3-yl-3H-benzimidazole-5-carboxamide
CID 71169857
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
N-(2-adamantyl)-2-[4-[(4-fluorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;N-(2-adamantyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2-methylcyclohexyl)carbamoyl]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 158142603
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide (CID 58953911) is 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc2nc(-c3ccc(C(=O)NC4CC5CCC4CC5)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is VLJGBJCKFNNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c30-22-10-12-23(13-11-22)31-29(36)21-9-14-24-26(16-21)33-27(32-24)19-5-7-20(8-6-19)28(35)34-25-15-17-1-3-18(25)4-2-17/h5-14,16-18,25H,1-4,15H2,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58953911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).