N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide

C32H29F5N4O2 — CID 142169387

IUPACN-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCC(C)C1C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cc4)[nH]c3c1)C2
InChIInChI=1S/C32H29F5N4O2/c1-14(2)23-16-10-11-32(23,3)21(13-16)41-30(42)17-6-9-19-20(12-17)40-29(39-19)15-4-7-18(8-5-15)38-31(43)22-24(33)26(35)28(37)27(36)25(22)34/h4-9,12,14,16,21,23H,10-11,13H2,1-3H3,(H,38,43)(H,39,40)(H,41,42)
InChIKeyHMVYKMZDJLEURK-UHFFFAOYSA-N
MW596.60 g/mol
LogP7.37
Rot. Bonds6

About N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide

N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 142169387) has the molecular formula C32H29F5N4O2 and a molecular weight of 596.60 g/mol. Its IUPAC name is N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID142169387
Molecular FormulaC32H29F5N4O2
Molecular Weight596.60 g/mol
Exact Mass596.22
IUPAC NameN-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCC(C)C1C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cc4)[nH]c3c1)C2
InChIInChI=1S/C32H29F5N4O2/c1-14(2)23-16-10-11-32(23,3)21(13-16)41-30(42)17-6-9-19-20(12-17)40-29(39-19)15-4-7-18(8-5-15)38-31(43)22-24(33)26(35)28(37)27(36)25(22)34/h4-9,12,14,16,21,23H,10-11,13H2,1-3H3,(H,38,43)(H,39,40)(H,41,42)
InChIKeyHMVYKMZDJLEURK-UHFFFAOYSA-N
XLogP7.37
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-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

Bms-212122
CID 9853566
2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
CID 11226607
(4-Benzyl-piperazin-1-yl)-(2-methyl-1H-benzoimidazol-5-yl)-methanone
CID 6487925
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[(2,2-dimethylpropanoyl)amino]benzamide
CID 1271219
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
2-(4-acetamidophenyl)-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
CID 11304932
2-[4-(cyclohexanecarbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11362785
2-[4-(cyclohexanecarbonylamino)phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 11407983
2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11431940
1-[(4-fluorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132007
3-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzene-1,3-dicarboxamide
CID 44523644
3-N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzene-1,3-dicarboxamide
CID 44523646

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide (CID 142169387) is N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide is CC(C)C1C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cc4)[nH]c3c1)C2.
What is the InChIKey of N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HMVYKMZDJLEURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5N4O2/c1-14(2)23-16-10-11-32(23,3)21(13-16)41-30(42)17-6-9-19-20(12-17)40-29(39-19)15-4-7-18(8-5-15)38-31(43)22-24(33)26(35)28(37)27(36)25(22)34/h4-9,12,14,16,21,23H,10-11,13H2,1-3H3,(H,38,43)(H,39,40)(H,41,42).
What are the key properties of N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 596.60 g/mol, XLogP of 7.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142169387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).