5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C31H32F4N4O5 — CID 59668325

IUPAC5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3F)c([C@H](COC(C)(C)C)NC(C)=O)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C31H32F4N4O5/c1-16-7-8-18(21(32)13-16)14-36-28(41)26-27(22(37-17(2)40)15-43-30(3,4)5)44-29(39-26)20-9-11-23(42-6)25-19(20)10-12-24(38-25)31(33,34)35/h7-13,22H,14-15H2,1-6H3,(H,36,41)(H,37,40)/t22-/m0/s1
InChIKeyBUNPUMGYBJVARQ-QFIPXVFZSA-N
MW616.61 g/mol
LogP6.29
Rot. Bonds9

About 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 59668325) has the molecular formula C31H32F4N4O5 and a molecular weight of 616.61 g/mol. Its IUPAC name is 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID59668325
Molecular FormulaC31H32F4N4O5
Molecular Weight616.61 g/mol
Exact Mass616.23
IUPAC Name5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3F)c([C@H](COC(C)(C)C)NC(C)=O)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C31H32F4N4O5/c1-16-7-8-18(21(32)13-16)14-36-28(41)26-27(22(37-17(2)40)15-43-30(3,4)5)44-29(39-26)20-9-11-23(42-6)25-19(20)10-12-24(38-25)31(33,34)35/h7-13,22H,14-15H2,1-6H3,(H,36,41)(H,37,40)/t22-/m0/s1
InChIKeyBUNPUMGYBJVARQ-QFIPXVFZSA-N
XLogP6.29
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine
CID 158366023
5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate
CID 24739417
tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59668331
5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide
CID 24775909
5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 11584402
5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 143146773
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 154546463
5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146876
5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 70329482
2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid
CID 70330513
5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 148860253

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 59668325) is 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3F)c([C@H](COC(C)(C)C)NC(C)=O)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is BUNPUMGYBJVARQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H32F4N4O5/c1-16-7-8-18(21(32)13-16)14-36-28(41)26-27(22(37-17(2)40)15-43-30(3,4)5)44-29(39-26)20-9-11-23(42-6)25-19(20)10-12-24(38-25)31(33,34)35/h7-13,22H,14-15H2,1-6H3,(H,36,41)(H,37,40)/t22-/m0/s1.
What are the key properties of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 616.61 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59668325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).