2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid

C28H23F3N2O5 — CID 68593409

IUPAC2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)NC(Cc1ccc2nc(-c3ccccc3C(F)(F)F)ccc2c1)C(=O)O
InChIInChI=1S/C28H23F3N2O5/c1-37-23-8-5-9-24(38-2)25(23)26(34)33-22(27(35)36)15-16-10-12-20-17(14-16)11-13-21(32-20)18-6-3-4-7-19(18)28(29,30)31/h3-14,22H,15H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYCMDDKCQPZJZEU-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.36
Rot. Bonds8

About 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid

2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid (PubChem CID 68593409) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid
PubChem CID68593409
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Name2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)NC(Cc1ccc2nc(-c3ccccc3C(F)(F)F)ccc2c1)C(=O)O
InChIInChI=1S/C28H23F3N2O5/c1-37-23-8-5-9-24(38-2)25(23)26(34)33-22(27(35)36)15-16-10-12-20-17(14-16)11-13-21(32-20)18-6-3-4-7-19(18)28(29,30)31/h3-14,22H,15H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYCMDDKCQPZJZEU-UHFFFAOYSA-N
XLogP5.36
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 11237587
(2R)-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68592486
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2-methoxyphenyl)quinolin-6-yl]propanoic acid
CID 68593766
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
CID 11431805
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
CID 54148584
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)-3-(1-hydroxyethyl)phenyl]propanoic acid
CID 54296705
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid (CID 68593409) is 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid is COc1cccc(OC)c1C(=O)NC(Cc1ccc2nc(-c3ccccc3C(F)(F)F)ccc2c1)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid?
The InChIKey is YCMDDKCQPZJZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-37-23-8-5-9-24(38-2)25(23)26(34)33-22(27(35)36)15-16-10-12-20-17(14-16)11-13-21(32-20)18-6-3-4-7-19(18)28(29,30)31/h3-14,22H,15H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid?
2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid has a molecular weight of 524.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid is sourced from PubChem (CID 68593409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).