3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide

C28H26Cl2N4O2 — CID 20739987

IUPAC3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide
SMILESCC1CCC(NC(=O)c2ccc(-c3nc4ccc(NC(=O)c5ccc(Cl)c(Cl)c5)cc4[nH]3)cc2)CC1
InChIInChI=1S/C28H26Cl2N4O2/c1-16-2-9-20(10-3-16)31-27(35)18-6-4-17(5-7-18)26-33-24-13-11-21(15-25(24)34-26)32-28(36)19-8-12-22(29)23(30)14-19/h4-8,11-16,20H,2-3,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyUKJPKUIGVCKPKS-UHFFFAOYSA-N
MW521.45 g/mol
LogP7.10
Rot. Bonds5

About 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide

3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 20739987) has the molecular formula C28H26Cl2N4O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide
PubChem CID20739987
Molecular FormulaC28H26Cl2N4O2
Molecular Weight521.45 g/mol
Exact Mass520.14
IUPAC Name3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide
SMILESCC1CCC(NC(=O)c2ccc(-c3nc4ccc(NC(=O)c5ccc(Cl)c(Cl)c5)cc4[nH]3)cc2)CC1
InChIInChI=1S/C28H26Cl2N4O2/c1-16-2-9-20(10-3-16)31-27(35)18-6-4-17(5-7-18)26-33-24-13-11-21(15-25(24)34-26)32-28(36)19-8-12-22(29)23(30)14-19/h4-8,11-16,20H,2-3,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyUKJPKUIGVCKPKS-UHFFFAOYSA-N
XLogP7.10
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide (CID 20739987) is 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide is CC1CCC(NC(=O)c2ccc(-c3nc4ccc(NC(=O)c5ccc(Cl)c(Cl)c5)cc4[nH]3)cc2)CC1.
What is the InChIKey of 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide?
The InChIKey is UKJPKUIGVCKPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2/c1-16-2-9-20(10-3-16)31-27(35)18-6-4-17(5-7-18)26-33-24-13-11-21(15-25(24)34-26)32-28(36)19-8-12-22(29)23(30)14-19/h4-8,11-16,20H,2-3,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide?
3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 521.45 g/mol, XLogP of 7.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 20739987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).