N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide

C31H28Cl2N4O2 — CID 20695068

IUPACN-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H28Cl2N4O2/c32-22-10-21(11-23(33)12-22)29(38)34-25-5-6-26-27(13-25)37-28(36-26)20-1-3-24(4-2-20)35-30(39)31-14-17-7-18(15-31)9-19(8-17)16-31/h1-6,10-13,17-19H,7-9,14-16H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyPSYFASSCHUEJAO-UHFFFAOYSA-N
MW559.50 g/mol
LogP7.94
Rot. Bonds5

About N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide

N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide (PubChem CID 20695068) has the molecular formula C31H28Cl2N4O2 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
PubChem CID20695068
Molecular FormulaC31H28Cl2N4O2
Molecular Weight559.50 g/mol
Exact Mass558.16
IUPAC NameN-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H28Cl2N4O2/c32-22-10-21(11-23(33)12-22)29(38)34-25-5-6-26-27(13-25)37-28(36-26)20-1-3-24(4-2-20)35-30(39)31-14-17-7-18(15-31)9-19(8-17)16-31/h1-6,10-13,17-19H,7-9,14-16H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyPSYFASSCHUEJAO-UHFFFAOYSA-N
XLogP7.94
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]adamantane-1-carboxamide
CID 10163454
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 11318815
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-3,5-dichlorobenzamide
CID 20694943
N-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 4175168
N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 10142190
N-[4-(6-acetamido-1H-benzimidazol-2-yl)phenyl]-4-chlorobenzamide;N-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;N-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide;N-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide;4-chloro-N-[4-[6-[(2-phenylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide;3,5-dichloro-N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 160652559
N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
CID 4105919
2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclopentanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 161005892
3,5-dichloro-N-[4-[6-[(1-formylcyclopentyl)methylamino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812571
N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 4575685
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
2-[4-[(4-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11202955

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide (CID 20695068) is N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide is O=C(Nc1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
The InChIKey is PSYFASSCHUEJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O2/c32-22-10-21(11-23(33)12-22)29(38)34-25-5-6-26-27(13-25)37-28(36-26)20-1-3-24(4-2-20)35-30(39)31-14-17-7-18(15-31)9-19(8-17)16-31/h1-6,10-13,17-19H,7-9,14-16H2,(H,34,38)(H,35,39)(H,36,37).
What are the key properties of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide has a molecular weight of 559.50 g/mol, XLogP of 7.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 20695068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).