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

C24H31F4N3O4S — CID 146286547

IUPAC2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(F)n1-c1ccc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C24H31F4N3O4S/c1-4-20-30-21(23(32)29-14-16-5-8-17(9-6-16)36(3,33)34)22(25)31(20)18-10-7-15(13-19(18)35-2)11-12-24(26,27)28/h7,10,13,16-17H,4-6,8-9,11-12,14H2,1-3H3,(H,29,32)
InChIKeyIMAAQHCANPUTKW-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.41
Rot. Bonds9

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

2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286547) has the molecular formula C24H31F4N3O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286547
Molecular FormulaC24H31F4N3O4S
Molecular Weight533.59 g/mol
Exact Mass533.20
IUPAC Name2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(F)n1-c1ccc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C24H31F4N3O4S/c1-4-20-30-21(23(32)29-14-16-5-8-17(9-6-16)36(3,33)34)22(25)31(20)18-10-7-15(13-19(18)35-2)11-12-24(26,27)28/h7,10,13,16-17H,4-6,8-9,11-12,14H2,1-3H3,(H,29,32)
InChIKeyIMAAQHCANPUTKW-UHFFFAOYSA-N
XLogP4.41
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.41
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-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286547) is 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)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-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(F)n1-c1ccc(CCC(F)(F)F)cc1OC.
What is the InChIKey of 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is IMAAQHCANPUTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O4S/c1-4-20-30-21(23(32)29-14-16-5-8-17(9-6-16)36(3,33)34)22(25)31(20)18-10-7-15(13-19(18)35-2)11-12-24(26,27)28/h7,10,13,16-17H,4-6,8-9,11-12,14H2,1-3H3,(H,29,32).
What are the key properties of 2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
2-ethyl-5-fluoro-1-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 4.41, 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-trifluoropropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).