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

C27H35F3N4O4S — CID 165112388

IUPAC5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC
InChIInChI=1S/C27H35F3N4O4S/c1-6-23-33-24(25(35)32-16-17-7-10-19(11-8-17)39(5,36)37)21(15-31)34(23)20-12-9-18(13-22(20)38-4)14-26(2,3)27(28,29)30/h9,12-13,17,19H,6-8,10-11,14,16H2,1-5H3,(H,32,35)
InChIKeyNUJBNWUZAQZLOV-UHFFFAOYSA-N
MW568.66 g/mol
LogP4.78
Rot. Bonds9

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

5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 165112388) has the molecular formula C27H35F3N4O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID165112388
Molecular FormulaC27H35F3N4O4S
Molecular Weight568.66 g/mol
Exact Mass568.23
IUPAC Name5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC
InChIInChI=1S/C27H35F3N4O4S/c1-6-23-33-24(25(35)32-16-17-7-10-19(11-8-17)39(5,36)37)21(15-31)34(23)20-12-9-18(13-22(20)38-4)14-26(2,3)27(28,29)30/h9,12-13,17,19H,6-8,10-11,14,16H2,1-5H3,(H,32,35)
InChIKeyNUJBNWUZAQZLOV-UHFFFAOYSA-N
XLogP4.78
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 165112388) is 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC.
What is the InChIKey of 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is NUJBNWUZAQZLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4S/c1-6-23-33-24(25(35)32-16-17-7-10-19(11-8-17)39(5,36)37)21(15-31)34(23)20-12-9-18(13-22(20)38-4)14-26(2,3)27(28,29)30/h9,12-13,17,19H,6-8,10-11,14,16H2,1-5H3,(H,32,35).
What are the key properties of 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 165112388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).