2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C29H23F3N2O5 — CID 71215318

IUPAC2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H23F3N2O5/c1-16(17-7-4-3-5-8-17)25(28(38)39-2)34-26(35)24-15-22(27(36)37)21-14-19(11-12-23(21)33-24)18-9-6-10-20(13-18)29(30,31)32/h3-16,25H,1-2H3,(H,34,35)(H,36,37)/t16-,25-/m0/s1
InChIKeyQOHZQVLHTQGVCP-LMKMVOKYSA-N
MW536.51 g/mol
LogP5.69
Rot. Bonds7

About 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 71215318) has the molecular formula C29H23F3N2O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID71215318
Molecular FormulaC29H23F3N2O5
Molecular Weight536.51 g/mol
Exact Mass536.16
IUPAC Name2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H23F3N2O5/c1-16(17-7-4-3-5-8-17)25(28(38)39-2)34-26(35)24-15-22(27(36)37)21-14-19(11-12-23(21)33-24)18-9-6-10-20(13-18)29(30,31)32/h3-16,25H,1-2H3,(H,34,35)(H,36,37)/t16-,25-/m0/s1
InChIKeyQOHZQVLHTQGVCP-LMKMVOKYSA-N
XLogP5.69
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

SB 218795
CID 6604858
6-(3-Chlorophenyl)-2-{[(2s)-3-(4-Hydroxyphenyl)-1-Methoxy-1-Oxopropan-2-Yl]carbamoyl}quinoline-4-Carboxylic Acid
CID 16050817
Phenyl-[(2-phenyl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 4529080
N-[(S)-alpha-(Methoxycarbonyl)benzyl]-2-phenylquinoline-4-carboxamide
CID 6604014
{[2-(2-Fluoro-phenyl)-quinoline-4-carbonyl]-amino}-phenyl-acetic acid methyl ester
CID 10136512
[(2-Cyclohexyl-quinoline-4-carbonyl)-amino]-phenyl-acetic acid methyl ester
CID 10272462
6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 16050532
6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 16050623
6-[2-(4-chlorophenyl)ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 16050624
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 16050724
6-hexyl-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 16050816
6-(3,5-dichlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 25026174

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 71215318) is 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is COC(=O)[C@@H](NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1)[C@@H](C)c1ccccc1.
What is the InChIKey of 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is QOHZQVLHTQGVCP-LMKMVOKYSA-N. The full InChI is InChI=1S/C29H23F3N2O5/c1-16(17-7-4-3-5-8-17)25(28(38)39-2)34-26(35)24-15-22(27(36)37)21-14-19(11-12-23(21)33-24)18-9-6-10-20(13-18)29(30,31)32/h3-16,25H,1-2H3,(H,34,35)(H,36,37)/t16-,25-/m0/s1.
What are the key properties of 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 536.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 71215318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).