5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

C25H29F5N4O4S — CID 146286512

IUPAC5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H29F5N4O4S/c1-3-21-33-22(23(35)32-14-16-4-7-17(8-5-16)39(2,36)37)19(13-31)34(21)18-9-6-15(10-11-25(28,29)30)12-20(18)38-24(26)27/h6,9,12,16-17,24H,3-5,7-8,10-11,14H2,1-2H3,(H,32,35)
InChIKeyZCISYRSHHNKHFA-UHFFFAOYSA-N
MW576.59 g/mol
LogP4.74
Rot. Bonds10

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

5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286512) has the molecular formula C25H29F5N4O4S and a molecular weight of 576.59 g/mol. Its IUPAC name is 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286512
Molecular FormulaC25H29F5N4O4S
Molecular Weight576.59 g/mol
Exact Mass576.18
IUPAC Name5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H29F5N4O4S/c1-3-21-33-22(23(35)32-14-16-4-7-17(8-5-16)39(2,36)37)19(13-31)34(21)18-9-6-15(10-11-25(28,29)30)12-20(18)38-24(26)27/h6,9,12,16-17,24H,3-5,7-8,10-11,14H2,1-2H3,(H,32,35)
InChIKeyZCISYRSHHNKHFA-UHFFFAOYSA-N
XLogP4.74
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11345666, Example 37
CID 146286470
US11345666, Example 41
CID 146286503
US11345666, Example 39
CID 146286510
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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286512) is 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is ZCISYRSHHNKHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N4O4S/c1-3-21-33-22(23(35)32-14-16-4-7-17(8-5-16)39(2,36)37)19(13-31)34(21)18-9-6-15(10-11-25(28,29)30)12-20(18)38-24(26)27/h6,9,12,16-17,24H,3-5,7-8,10-11,14H2,1-2H3,(H,32,35).
What are the key properties of 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 576.59 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).