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

C25H33F5N4O4S — CID 146286561

IUPAC1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-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(C[C@H](C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O4S/c1-5-20-33-21(23(35)32-12-16-6-8-18(9-7-16)39(4,36)37)15(3)34(20)22-19(38-24(26)27)11-17(13-31-22)10-14(2)25(28,29)30/h11,13-14,16,18,24H,5-10,12H2,1-4H3,(H,32,35)/t14-,16?,18?/m0/s1
InChIKeyRDQCEOCZQDVPFA-NXVRBGIVSA-N
MW580.62 g/mol
LogP4.81
Rot. Bonds10

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

1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286561) has the molecular formula C25H33F5N4O4S and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286561
Molecular FormulaC25H33F5N4O4S
Molecular Weight580.62 g/mol
Exact Mass580.21
IUPAC Name1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-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(C[C@H](C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O4S/c1-5-20-33-21(23(35)32-12-16-6-8-18(9-7-16)39(4,36)37)15(3)34(20)22-19(38-24(26)27)11-17(13-31-22)10-14(2)25(28,29)30/h11,13-14,16,18,24H,5-10,12H2,1-4H3,(H,32,35)/t14-,16?,18?/m0/s1
InChIKeyRDQCEOCZQDVPFA-NXVRBGIVSA-N
XLogP4.81
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.81
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-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286561) is 1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-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(C[C@H](C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is RDQCEOCZQDVPFA-NXVRBGIVSA-N. The full InChI is InChI=1S/C25H33F5N4O4S/c1-5-20-33-21(23(35)32-12-16-6-8-18(9-7-16)39(4,36)37)15(3)34(20)22-19(38-24(26)27)11-17(13-31-22)10-14(2)25(28,29)30/h11,13-14,16,18,24H,5-10,12H2,1-4H3,(H,32,35)/t14-,16?,18?/m0/s1.
What are the key properties of 1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
1-[3-(difluoromethoxy)-5-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.81, 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-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).