5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

C25H34ClF3N4O4S — CID 146286775

IUPAC5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCOc1cc(NCC(F)(F)F)ccc1-n1c(CC(C)C)nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c1Cl
InChIInChI=1S/C25H34ClF3N4O4S/c1-15(2)11-21-32-22(24(34)30-13-16-5-8-18(9-6-16)38(4,35)36)23(26)33(21)19-10-7-17(12-20(19)37-3)31-14-25(27,28)29/h7,10,12,15-16,18,31H,5-6,8-9,11,13-14H2,1-4H3,(H,30,34)
InChIKeyLJAFSCIMZDRGBV-UHFFFAOYSA-N
MW579.09 g/mol
LogP5.04
Rot. Bonds10

About 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286775) has the molecular formula C25H34ClF3N4O4S and a molecular weight of 579.09 g/mol. Its IUPAC name is 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286775
Molecular FormulaC25H34ClF3N4O4S
Molecular Weight579.09 g/mol
Exact Mass578.19
IUPAC Name5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCOc1cc(NCC(F)(F)F)ccc1-n1c(CC(C)C)nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c1Cl
InChIInChI=1S/C25H34ClF3N4O4S/c1-15(2)11-21-32-22(24(34)30-13-16-5-8-18(9-6-16)38(4,35)36)23(26)33(21)19-10-7-17(12-20(19)37-3)31-14-25(27,28)29/h7,10,12,15-16,18,31H,5-6,8-9,11,13-14H2,1-4H3,(H,30,34)
InChIKeyLJAFSCIMZDRGBV-UHFFFAOYSA-N
XLogP5.04
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.09
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 146286639
2-ethyl-1-[2-methoxy-4-(2-methylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 167573962
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
5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 146286730
1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287488
2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 146286567
1-(4-butyl-2-fluorophenyl)-5-chloro-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;1-(4-butyl-2-fluorophenyl)-5-chloro-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;5-chloro-1-[4-(2,2-dimethylpropyl)-2-fluorophenyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;5-chloro-1-[4-(2,2-dimethylpropyl)-2-fluorophenyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;5-chloro-2-ethyl-1-[2-fluoro-4-(2-methylpropyl)phenyl]-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;5-chloro-2-ethyl-1-[2-fluoro-4-(2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;2-ethyl-1-(2-fluoro-4-propylphenyl)-4-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]imidazole-4,5-dicarboxamide
CID 167642153
4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287583
5-chloro-1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 146286493
2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-5-methyl-N-[(4-methylcyclohexyl)methyl]imidazole-4-carboxamide
CID 153296409
4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
CID 146287617
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286775) is 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is COc1cc(NCC(F)(F)F)ccc1-n1c(CC(C)C)nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c1Cl.
What is the InChIKey of 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is LJAFSCIMZDRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF3N4O4S/c1-15(2)11-21-32-22(24(34)30-13-16-5-8-18(9-6-16)38(4,35)36)23(26)33(21)19-10-7-17(12-20(19)37-3)31-14-25(27,28)29/h7,10,12,15-16,18,31H,5-6,8-9,11,13-14H2,1-4H3,(H,30,34).
What are the key properties of 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 579.09 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).