2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide

C28H31F3N4O4S — CID 162610809

IUPAC2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2nc(C(C)(C)C)n(Cc3ccc(C#N)cc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C28H31F3N4O4S/c1-6-40(38,39)21-11-9-19(10-12-21)23(16-36)33-25(37)24-17(2)35(26(34-24)27(3,4)5)15-20-8-7-18(14-32)13-22(20)28(29,30)31/h7-13,23,36H,6,15-16H2,1-5H3,(H,33,37)/t23-/m0/s1
InChIKeyRXJMFQZJEODUSE-QHCPKHFHSA-N
MW576.64 g/mol
LogP4.68
Rot. Bonds8

About 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide

2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide (PubChem CID 162610809) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
PubChem CID162610809
Molecular FormulaC28H31F3N4O4S
Molecular Weight576.64 g/mol
Exact Mass576.20
IUPAC Name2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2nc(C(C)(C)C)n(Cc3ccc(C#N)cc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C28H31F3N4O4S/c1-6-40(38,39)21-11-9-19(10-12-21)23(16-36)33-25(37)24-17(2)35(26(34-24)27(3,4)5)15-20-8-7-18(14-32)13-22(20)28(29,30)31/h7-13,23,36H,6,15-16H2,1-5H3,(H,33,37)/t23-/m0/s1
InChIKeyRXJMFQZJEODUSE-QHCPKHFHSA-N
XLogP4.68
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
CID 162070831
2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide
CID 172942219
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 154995509
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 146550302
ethyl 2-tert-butyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503583
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277476
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
CID 152690994
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyridine-2-carbonyl]indole-5-carboxamide
CID 126522245
1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
CID 151836994

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?
The IUPAC name of 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide (CID 162610809) is 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?
The canonical SMILES for 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2nc(C(C)(C)C)n(Cc3ccc(C#N)cc3C(F)(F)F)c2C)cc1.
What is the InChIKey of 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?
The InChIKey is RXJMFQZJEODUSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-6-40(38,39)21-11-9-19(10-12-21)23(16-36)33-25(37)24-17(2)35(26(34-24)27(3,4)5)15-20-8-7-18(14-32)13-22(20)28(29,30)31/h7-13,23,36H,6,15-16H2,1-5H3,(H,33,37)/t23-/m0/s1.
What are the key properties of 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?
2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 162610809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).