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

C25H30F8N4O4S — CID 146286587

IUPAC1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H30F8N4O4S/c1-4-19-36-20(22(38)35-11-14-5-7-16(8-6-14)42(3,39)40)13(2)37(19)21-17(41-23(26)27)9-15(12-34-21)10-18(24(28,29)30)25(31,32)33/h9,12,14,16,18,23H,4-8,10-11H2,1-3H3,(H,35,38)
InChIKeyLNBZSORVAMRXAX-UHFFFAOYSA-N
MW634.59 g/mol
LogP5.36
Rot. Bonds10

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

1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286587) has the molecular formula C25H30F8N4O4S and a molecular weight of 634.59 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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-(trifluoromethyl)propyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286587
Molecular FormulaC25H30F8N4O4S
Molecular Weight634.59 g/mol
Exact Mass634.19
IUPAC Name1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H30F8N4O4S/c1-4-19-36-20(22(38)35-11-14-5-7-16(8-6-14)42(3,39)40)13(2)37(19)21-17(41-23(26)27)9-15(12-34-21)10-18(24(28,29)30)25(31,32)33/h9,12,14,16,18,23H,4-8,10-11H2,1-3H3,(H,35,38)
InChIKeyLNBZSORVAMRXAX-UHFFFAOYSA-N
XLogP5.36
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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-(trifluoromethyl)propyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286587) is 1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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-(trifluoromethyl)propyl]-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-(trifluoromethyl)propyl]-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(F)(F)F)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is LNBZSORVAMRXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F8N4O4S/c1-4-19-36-20(22(38)35-11-14-5-7-16(8-6-14)42(3,39)40)13(2)37(19)21-17(41-23(26)27)9-15(12-34-21)10-18(24(28,29)30)25(31,32)33/h9,12,14,16,18,23H,4-8,10-11H2,1-3H3,(H,35,38).
What are the key properties of 1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 634.59 g/mol, XLogP of 5.36, 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-(trifluoromethyl)propyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).