3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

C26H30ClN3O2 — CID 92771117

IUPAC3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cccc(-n2cncc2C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C26H30ClN3O2/c1-17-10-20(14-26(2,3)13-17)29-25(31)23-15-28-16-30(23)21-7-5-6-18(11-21)22-12-19(27)8-9-24(22)32-4/h5-9,11-12,15-17,20H,10,13-14H2,1-4H3,(H,29,31)/t17-,20+/m0/s1
InChIKeyZTMFVWBTJVHRLI-FXAWDEMLSA-N
MW452.00 g/mol
LogP6.15
Rot. Bonds5

About 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (PubChem CID 92771117) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
PubChem CID92771117
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cccc(-n2cncc2C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C26H30ClN3O2/c1-17-10-20(14-26(2,3)13-17)29-25(31)23-15-28-16-30(23)21-7-5-6-18(11-21)22-12-19(27)8-9-24(22)32-4/h5-9,11-12,15-17,20H,10,13-14H2,1-4H3,(H,29,31)/t17-,20+/m0/s1
InChIKeyZTMFVWBTJVHRLI-FXAWDEMLSA-N
XLogP6.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The IUPAC name of 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (CID 92771117) is 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is COc1ccc(Cl)cc1-c1cccc(-n2cncc2C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1.
What is the InChIKey of 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The InChIKey is ZTMFVWBTJVHRLI-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-17-10-20(14-26(2,3)13-17)29-25(31)23-15-28-16-30(23)21-7-5-6-18(11-21)22-12-19(27)8-9-24(22)32-4/h5-9,11-12,15-17,20H,10,13-14H2,1-4H3,(H,29,31)/t17-,20+/m0/s1.
What are the key properties of 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide has a molecular weight of 452.00 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is sourced from PubChem (CID 92771117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).