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

C28H34F5N3O5S — CID 146286511

IUPAC1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESC#Cc1c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nc(CC)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C28H34F5N3O5S/c1-6-19-23(24(37)34-16-27(38)12-10-18(11-13-27)42(5,39)40)35-22(7-2)36(19)20-9-8-17(14-21(20)41-25(29)30)15-26(3,4)28(31,32)33/h1,8-9,14,18,25,38H,7,10-13,15-16H2,2-5H3,(H,34,37)
InChIKeyBOLAMZXGSSCSGY-UHFFFAOYSA-N
MW619.65 g/mol
LogP4.60
Rot. Bonds10

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

1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286511) has the molecular formula C28H34F5N3O5S and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286511
Molecular FormulaC28H34F5N3O5S
Molecular Weight619.65 g/mol
Exact Mass619.21
IUPAC Name1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESC#Cc1c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nc(CC)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C28H34F5N3O5S/c1-6-19-23(24(37)34-16-27(38)12-10-18(11-13-27)42(5,39)40)35-22(7-2)36(19)20-9-8-17(14-21(20)41-25(29)30)15-26(3,4)28(31,32)33/h1,8-9,14,18,25,38H,7,10-13,15-16H2,2-5H3,(H,34,37)
InChIKeyBOLAMZXGSSCSGY-UHFFFAOYSA-N
XLogP4.60
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

US11345666, Example 37
CID 146286470
US11345666, Example 41
CID 146286503
US11345666, Example 39
CID 146286510
US11345666, Example 5
CID 146286539
US11345666, Example 7
CID 146286541
US11345666, Example 27
CID 165112388
US11345666, Example 35
CID 146286459
US11345666, Example 34
CID 146286474
US11345666, Example 36
CID 146286479
US11345666, Example 53
CID 146286482
US11345666, Example 132
CID 146286484
US11345666, Example 54
CID 146286485

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-[(1-hydroxy-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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286511) is 1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(1-hydroxy-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-[(1-hydroxy-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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is C#Cc1c(C(=O)NCC2(O)CCC(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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is BOLAMZXGSSCSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F5N3O5S/c1-6-19-23(24(37)34-16-27(38)12-10-18(11-13-27)42(5,39)40)35-22(7-2)36(19)20-9-8-17(14-21(20)41-25(29)30)15-26(3,4)28(31,32)33/h1,8-9,14,18,25,38H,7,10-13,15-16H2,2-5H3,(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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 619.65 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).