N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide

C31H28Cl2N4O2 — CID 11215102

IUPACN-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H28Cl2N4O2/c32-24-7-3-21(12-25(24)33)29(38)34-23-5-1-20(2-6-23)28-35-26-8-4-22(13-27(26)36-28)30(39)37-31-14-17-9-18(15-31)11-19(10-17)16-31/h1-8,12-13,17-19H,9-11,14-16H2,(H,34,38)(H,35,36)(H,37,39)
InChIKeyVDGGZLBDFFGRFQ-UHFFFAOYSA-N
MW559.50 g/mol
LogP7.49
Rot. Bonds5

About N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide

N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11215102) has the molecular formula C31H28Cl2N4O2 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11215102
Molecular FormulaC31H28Cl2N4O2
Molecular Weight559.50 g/mol
Exact Mass558.16
IUPAC NameN-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H28Cl2N4O2/c32-24-7-3-21(12-25(24)33)29(38)34-23-5-1-20(2-6-23)28-35-26-8-4-22(13-27(26)36-28)30(39)37-31-14-17-9-18(15-31)11-19(10-17)16-31/h1-8,12-13,17-19H,9-11,14-16H2,(H,34,38)(H,35,36)(H,37,39)
InChIKeyVDGGZLBDFFGRFQ-UHFFFAOYSA-N
XLogP7.49
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 ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide (CID 11215102) is N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VDGGZLBDFFGRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O2/c32-24-7-3-21(12-25(24)33)29(38)34-23-5-1-20(2-6-23)28-35-26-8-4-22(13-27(26)36-28)30(39)37-31-14-17-9-18(15-31)11-19(10-17)16-31/h1-8,12-13,17-19H,9-11,14-16H2,(H,34,38)(H,35,36)(H,37,39).
What are the key properties of N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide?
N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 559.50 g/mol, XLogP of 7.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11215102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).