1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide

C25H33F5N4O5S — CID 146286742

IUPAC1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(C)n1-c1ncc(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O5S/c1-4-19-33-20(22(35)32-14-24(36)10-7-17(8-11-24)40(3,37)38)15(2)34(19)21-18(39-23(26)27)12-16(13-31-21)6-5-9-25(28,29)30/h12-13,17,23,36H,4-11,14H2,1-3H3,(H,32,35)
InChIKeyHZJTVBVOUVHZEO-UHFFFAOYSA-N
MW596.62 g/mol
LogP4.07
Rot. Bonds11

About 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide

1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide (PubChem CID 146286742) has the molecular formula C25H33F5N4O5S and a molecular weight of 596.62 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide
PubChem CID146286742
Molecular FormulaC25H33F5N4O5S
Molecular Weight596.62 g/mol
Exact Mass596.21
IUPAC Name1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(C)n1-c1ncc(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O5S/c1-4-19-33-20(22(35)32-14-24(36)10-7-17(8-11-24)40(3,37)38)15(2)34(19)21-18(39-23(26)27)12-16(13-31-21)6-5-9-25(28,29)30/h12-13,17,23,36H,4-11,14H2,1-3H3,(H,32,35)
InChIKeyHZJTVBVOUVHZEO-UHFFFAOYSA-N
XLogP4.07
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide (CID 146286742) is 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide is CCc1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(C)n1-c1ncc(CCCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide?
The InChIKey is HZJTVBVOUVHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F5N4O5S/c1-4-19-33-20(22(35)32-14-24(36)10-7-17(8-11-24)40(3,37)38)15(2)34(19)21-18(39-23(26)27)12-16(13-31-21)6-5-9-25(28,29)30/h12-13,17,23,36H,4-11,14H2,1-3H3,(H,32,35).
What are the key properties of 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide?
1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide has a molecular weight of 596.62 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 146286742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).