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

C25H33F4N3O4S — CID 146286554

IUPAC2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(F)n1-c1ccc(CC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C25H33F4N3O4S/c1-5-21-31-22(24(33)30-14-16-6-9-18(10-7-16)37(4,34)35)23(26)32(21)19-11-8-17(13-20(19)36-3)12-15(2)25(27,28)29/h8,11,13,15-16,18H,5-7,9-10,12,14H2,1-4H3,(H,30,33)
InChIKeyOIYYCLPRCVSKBJ-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.66
Rot. Bonds9

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

2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286554) has the molecular formula C25H33F4N3O4S and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286554
Molecular FormulaC25H33F4N3O4S
Molecular Weight547.62 g/mol
Exact Mass547.21
IUPAC Name2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(F)n1-c1ccc(CC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C25H33F4N3O4S/c1-5-21-31-22(24(33)30-14-16-6-9-18(10-7-16)37(4,34)35)23(26)32(21)19-11-8-17(13-20(19)36-3)12-15(2)25(27,28)29/h8,11,13,15-16,18H,5-7,9-10,12,14H2,1-4H3,(H,30,33)
InChIKeyOIYYCLPRCVSKBJ-UHFFFAOYSA-N
XLogP4.66
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286554) is 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(F)n1-c1ccc(CC(C)C(F)(F)F)cc1OC.
What is the InChIKey of 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is OIYYCLPRCVSKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N3O4S/c1-5-21-31-22(24(33)30-14-16-6-9-18(10-7-16)37(4,34)35)23(26)32(21)19-11-8-17(13-20(19)36-3)12-15(2)25(27,28)29/h8,11,13,15-16,18H,5-7,9-10,12,14H2,1-4H3,(H,30,33).
What are the key properties of 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).