2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide

C27H32F3N5O4S — CID 172942219

IUPAC2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nc(C(C)(C)C)n(Cc3ccc(/C(C)=N\O)cc3C(F)(F)F)c2C)nc1
InChIInChI=1S/C27H32F3N5O4S/c1-7-40(38,39)21-11-10-20(31-14-21)13-32-24(36)23-17(3)35(25(33-23)26(4,5)6)15-19-9-8-18(16(2)34-37)12-22(19)27(28,29)30/h8-12,14,37H,7,13,15H2,1-6H3,(H,32,36)/b34-16-
InChIKeyQNKLJLFSVSGHHL-MJXLXAJKSA-N
MW579.65 g/mol
LogP4.87
Rot. Bonds8

About 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide

2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide (PubChem CID 172942219) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide
PubChem CID172942219
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nc(C(C)(C)C)n(Cc3ccc(/C(C)=N\O)cc3C(F)(F)F)c2C)nc1
InChIInChI=1S/C27H32F3N5O4S/c1-7-40(38,39)21-11-10-20(31-14-21)13-32-24(36)23-17(3)35(25(33-23)26(4,5)6)15-19-9-8-18(16(2)34-37)12-22(19)27(28,29)30/h8-12,14,37H,7,13,15H2,1-6H3,(H,32,36)/b34-16-
InChIKeyQNKLJLFSVSGHHL-MJXLXAJKSA-N
XLogP4.87
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
CID 162610809
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 162610874
ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate
CID 142503425
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 175710035
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide
CID 162610870
4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
CID 163208037
ethyl 2-tert-butyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503583
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150771224
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 151877468
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548505
4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 153327531

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide?
The IUPAC name of 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) is 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2nc(C(C)(C)C)n(Cc3ccc(/C(C)=N\O)cc3C(F)(F)F)c2C)nc1.
What is the InChIKey of 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide?
The InChIKey is QNKLJLFSVSGHHL-MJXLXAJKSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c1-7-40(38,39)21-11-10-20(31-14-21)13-32-24(36)23-17(3)35(25(33-23)26(4,5)6)15-19-9-8-18(16(2)34-37)12-22(19)27(28,29)30/h8-12,14,37H,7,13,15H2,1-6H3,(H,32,36)/b34-16-.
What are the key properties of 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide?
2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 172942219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).