5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide

C25H23F5N4O4 — CID 166482370

IUPAC5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide
SMILESCONC(=O)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c([C@@H](C)c2cc(F)ccc2C)n1CC(C)=O
InChIInChI=1S/C25H23F5N4O4/c1-12-5-6-17(26)10-19(12)14(3)20-21(31-22(24(37)33-38-4)34(20)11-13(2)35)32-23(36)15-7-16(25(28,29)30)9-18(27)8-15/h5-10,14H,11H2,1-4H3,(H,32,36)(H,33,37)/t14-/m0/s1
InChIKeyCKUDTBWKUBYJHN-AWEZNQCLSA-N
MW538.47 g/mol
LogP4.77
Rot. Bonds8

About 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide

5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide (PubChem CID 166482370) has the molecular formula C25H23F5N4O4 and a molecular weight of 538.47 g/mol. Its IUPAC name is 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide
PubChem CID166482370
Molecular FormulaC25H23F5N4O4
Molecular Weight538.47 g/mol
Exact Mass538.16
IUPAC Name5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide
SMILESCONC(=O)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c([C@@H](C)c2cc(F)ccc2C)n1CC(C)=O
InChIInChI=1S/C25H23F5N4O4/c1-12-5-6-17(26)10-19(12)14(3)20-21(31-22(24(37)33-38-4)34(20)11-13(2)35)32-23(36)15-7-16(25(28,29)30)9-18(27)8-15/h5-10,14H,11H2,1-4H3,(H,32,36)(H,33,37)/t14-/m0/s1
InChIKeyCKUDTBWKUBYJHN-AWEZNQCLSA-N
XLogP4.77
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-(methylcarbamoyl)-1-(2-oxopropyl)imidazol-4-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
CID 166482635
methyl 5-(2-chloro-5-fluoroanilino)-6-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 167512587
N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166483002
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
CID 166482151
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide
CID 166482552
N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 122419174
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide;oxane
CID 166482310
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750576
ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate
CID 166482851
N-[3-[(dimethylamino)methyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166482118
propan-2-yl 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-propan-2-ylindazole-3-carboxylate
CID 171578051

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide?
The IUPAC name of 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide (CID 166482370) is 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide.
What is the SMILES notation for 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide is CONC(=O)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c([C@@H](C)c2cc(F)ccc2C)n1CC(C)=O.
What is the InChIKey of 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide?
The InChIKey is CKUDTBWKUBYJHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23F5N4O4/c1-12-5-6-17(26)10-19(12)14(3)20-21(31-22(24(37)33-38-4)34(20)11-13(2)35)32-23(36)15-7-16(25(28,29)30)9-18(27)8-15/h5-10,14H,11H2,1-4H3,(H,32,36)(H,33,37)/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide?
5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide has a molecular weight of 538.47 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]-4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methoxy-1-(2-oxopropyl)imidazole-2-carboxamide is sourced from PubChem (CID 166482370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).