1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

About 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286503) has the molecular formula C28H34F5N3O4S and a molecular weight of 603.65 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name	1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID	146286503
Molecular Formula	C28H34F5N3O4S
Molecular Weight	603.65 g/mol
Exact Mass	603.22
IUPAC Name	1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILES	C#Cc1c(C(=O)NCC2CCC(S(C)(=O)=O)CC2)nc(CC)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChI	InChI=1S/C28H34F5N3O4S/c1-6-20-24(25(37)34-16-17-8-11-19(12-9-17)41(5,38)39)35-23(7-2)36(20)21-13-10-18(14-22(21)40-26(29)30)15-27(3,4)28(31,32)33/h1,10,13-14,17,19,26H,7-9,11-12,15-16H2,2-5H3,(H,34,37)
InChIKey	GNNTXOZBPUMPFE-UHFFFAOYSA-N
XLogP	5.48
TPSA	90.29 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The IUPAC name of 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286503) is 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

What is the SMILES notation for 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The canonical SMILES for 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is C#Cc1c(C(=O)NCC2CCC(S(C)(=O)=O)CC2)nc(CC)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The InChIKey is GNNTXOZBPUMPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F5N3O4S/c1-6-20-24(25(37)34-16-17-8-11-19(12-9-17)41(5,38)39)35-23(7-2)36(20)21-13-10-18(14-22(21)40-26(29)30)15-27(3,4)28(31,32)33/h1,10,13-14,17,19,26H,7-9,11-12,15-16H2,2-5H3,(H,34,37).

What are the key properties of 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 603.65 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).