1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

C26H35F5N4O4S — CID 146286694

IUPAC1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)n1-c1ncc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H35F5N4O4S/c1-6-20-34-21(23(36)33-13-16-7-9-18(10-8-16)40(5,37)38)15(2)35(20)22-19(39-24(27)28)11-17(14-32-22)12-25(3,4)26(29,30)31/h11,14,16,18,24H,6-10,12-13H2,1-5H3,(H,33,36)
InChIKeyRAKAHGSIMMTWNB-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.20
Rot. Bonds10

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

1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286694) has the molecular formula C26H35F5N4O4S and a molecular weight of 594.65 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286694
Molecular FormulaC26H35F5N4O4S
Molecular Weight594.65 g/mol
Exact Mass594.23
IUPAC Name1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)n1-c1ncc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H35F5N4O4S/c1-6-20-34-21(23(36)33-13-16-7-9-18(10-8-16)40(5,37)38)15(2)35(20)22-19(39-24(27)28)11-17(14-32-22)12-25(3,4)26(29,30)31/h11,14,16,18,24H,6-10,12-13H2,1-5H3,(H,33,36)
InChIKeyRAKAHGSIMMTWNB-UHFFFAOYSA-N
XLogP5.20
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286694) is 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)n1-c1ncc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is RAKAHGSIMMTWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F5N4O4S/c1-6-20-34-21(23(36)33-13-16-7-9-18(10-8-16)40(5,37)38)15(2)35(20)22-19(39-24(27)28)11-17(14-32-22)12-25(3,4)26(29,30)31/h11,14,16,18,24H,6-10,12-13H2,1-5H3,(H,33,36).
What are the key properties of 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).