3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

C25H28ClN3O — CID 92768923

IUPAC3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2cncn2-c2cccc(-c3cccc(Cl)c3)c2)CC(C)(C)C1
InChIInChI=1S/C25H28ClN3O/c1-17-10-21(14-25(2,3)13-17)28-24(30)23-15-27-16-29(23)22-9-5-7-19(12-22)18-6-4-8-20(26)11-18/h4-9,11-12,15-17,21H,10,13-14H2,1-3H3,(H,28,30)/t17-,21+/m0/s1
InChIKeyMVCCTEVWCLOVLG-LAUBAEHRSA-N
MW421.97 g/mol
LogP6.14
Rot. Bonds4

About 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (PubChem CID 92768923) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
PubChem CID92768923
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2cncn2-c2cccc(-c3cccc(Cl)c3)c2)CC(C)(C)C1
InChIInChI=1S/C25H28ClN3O/c1-17-10-21(14-25(2,3)13-17)28-24(30)23-15-27-16-29(23)22-9-5-7-19(12-22)18-6-4-8-20(26)11-18/h4-9,11-12,15-17,21H,10,13-14H2,1-3H3,(H,28,30)/t17-,21+/m0/s1
InChIKeyMVCCTEVWCLOVLG-LAUBAEHRSA-N
XLogP6.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (CID 92768923) is 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is C[C@H]1C[C@@H](NC(=O)c2cncn2-c2cccc(-c3cccc(Cl)c3)c2)CC(C)(C)C1.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The InChIKey is MVCCTEVWCLOVLG-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H28ClN3O/c1-17-10-21(14-25(2,3)13-17)28-24(30)23-15-27-16-29(23)22-9-5-7-19(12-22)18-6-4-8-20(26)11-18/h4-9,11-12,15-17,21H,10,13-14H2,1-3H3,(H,28,30)/t17-,21+/m0/s1.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide has a molecular weight of 421.97 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is sourced from PubChem (CID 92768923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).