3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

C27H27F6N3O — CID 92773401

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
SMILESC[C@@H]1C[C@H](NC(=O)c2cncn2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC(C)(C)C1
InChIInChI=1S/C27H27F6N3O/c1-16-8-21(13-25(2,3)12-16)35-24(37)23-14-34-15-36(23)22-6-4-17(5-7-22)18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h4-7,9-11,14-16,21H,8,12-13H2,1-3H3,(H,35,37)/t16-,21+/m1/s1
InChIKeyPDNQVKCAWCCCEQ-IERDGZPVSA-N
MW523.52 g/mol
LogP7.52
Rot. Bonds4

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (PubChem CID 92773401) has the molecular formula C27H27F6N3O and a molecular weight of 523.52 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
PubChem CID92773401
Molecular FormulaC27H27F6N3O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
SMILESC[C@@H]1C[C@H](NC(=O)c2cncn2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC(C)(C)C1
InChIInChI=1S/C27H27F6N3O/c1-16-8-21(13-25(2,3)12-16)35-24(37)23-14-34-15-36(23)22-6-4-17(5-7-22)18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h4-7,9-11,14-16,21H,8,12-13H2,1-3H3,(H,35,37)/t16-,21+/m1/s1
InChIKeyPDNQVKCAWCCCEQ-IERDGZPVSA-N
XLogP7.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (CID 92773401) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is C[C@@H]1C[C@H](NC(=O)c2cncn2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC(C)(C)C1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
The InChIKey is PDNQVKCAWCCCEQ-IERDGZPVSA-N. The full InChI is InChI=1S/C27H27F6N3O/c1-16-8-21(13-25(2,3)12-16)35-24(37)23-14-34-15-36(23)22-6-4-17(5-7-22)18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h4-7,9-11,14-16,21H,8,12-13H2,1-3H3,(H,35,37)/t16-,21+/m1/s1.
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide has a molecular weight of 523.52 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is sourced from PubChem (CID 92773401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).