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

C29H33F5N4O4S — CID 146286510

IUPACN-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide
SMILESC#Cc1c(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)nc(CC)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C29H33F5N4O4S/c1-6-20-24(25(39)36-17-28(16-35)12-10-19(11-13-28)43(5,40)41)37-23(7-2)38(20)21-9-8-18(14-22(21)42-26(30)31)15-27(3,4)29(32,33)34/h1,8-9,14,19,26H,7,10-13,15,17H2,2-5H3,(H,36,39)
InChIKeyLABGVNCKCWGTBJ-UHFFFAOYSA-N
MW628.66 g/mol
LogP5.38
Rot. Bonds10

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

N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide (PubChem CID 146286510) has the molecular formula C29H33F5N4O4S and a molecular weight of 628.66 g/mol. Its IUPAC name is N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide
PubChem CID146286510
Molecular FormulaC29H33F5N4O4S
Molecular Weight628.66 g/mol
Exact Mass628.21
IUPAC NameN-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide
SMILESC#Cc1c(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)nc(CC)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C29H33F5N4O4S/c1-6-20-24(25(39)36-17-28(16-35)12-10-19(11-13-28)43(5,40)41)37-23(7-2)38(20)21-9-8-18(14-22(21)42-26(30)31)15-27(3,4)29(32,33)34/h1,8-9,14,19,26H,7,10-13,15,17H2,2-5H3,(H,36,39)
InChIKeyLABGVNCKCWGTBJ-UHFFFAOYSA-N
XLogP5.38
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11345666, Example 37
CID 146286470
US11345666, Example 41
CID 146286503
US11345666, Example 40
CID 146286511
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 N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide?
The IUPAC name of N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide (CID 146286510) is N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide?
The canonical SMILES for N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide is C#Cc1c(C(=O)NCC2(C#N)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 N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide?
The InChIKey is LABGVNCKCWGTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5N4O4S/c1-6-20-24(25(39)36-17-28(16-35)12-10-19(11-13-28)43(5,40)41)37-23(7-2)38(20)21-9-8-18(14-22(21)42-26(30)31)15-27(3,4)29(32,33)34/h1,8-9,14,19,26H,7,10-13,15,17H2,2-5H3,(H,36,39).
What are the key properties of N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide?
N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide has a molecular weight of 628.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynylimidazole-4-carboxamide is sourced from PubChem (CID 146286510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).