N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide

C31H29ClN4O2 — CID 20740040

IUPACN-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1
InChIInChI=1S/C31H29ClN4O2/c32-24-6-8-25(9-7-24)33-30(37)20-3-1-19(2-4-20)29-34-26-10-5-21(16-27(26)35-29)31(38)36-28-22-12-17-11-18(14-22)15-23(28)13-17/h1-10,16-18,22-23,28H,11-15H2,(H,33,37)(H,34,35)(H,36,38)
InChIKeyORUZZRWKIKXTNZ-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.69
Rot. Bonds5

About N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide

N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 20740040) has the molecular formula C31H29ClN4O2 and a molecular weight of 525.05 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID20740040
Molecular FormulaC31H29ClN4O2
Molecular Weight525.05 g/mol
Exact Mass524.20
IUPAC NameN-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1
InChIInChI=1S/C31H29ClN4O2/c32-24-6-8-25(9-7-24)33-30(37)20-3-1-19(2-4-20)29-34-26-10-5-21(16-27(26)35-29)31(38)36-28-22-12-17-11-18(14-22)15-23(28)13-17/h1-10,16-18,22-23,28H,11-15H2,(H,33,37)(H,34,35)(H,36,38)
InChIKeyORUZZRWKIKXTNZ-UHFFFAOYSA-N
XLogP6.69
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 20740040) is N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1.
What is the InChIKey of N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ORUZZRWKIKXTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O2/c32-24-6-8-25(9-7-24)33-30(37)20-3-1-19(2-4-20)29-34-26-10-5-21(16-27(26)35-29)31(38)36-28-22-12-17-11-18(14-22)15-23(28)13-17/h1-10,16-18,22-23,28H,11-15H2,(H,33,37)(H,34,35)(H,36,38).
What are the key properties of N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20740040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).