2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid

C30H30F3N3O3 — CID 69165453

IUPAC2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1NCCNC1C(=O)c1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
InChIInChI=1S/C30H30F3N3O3/c31-30(32,33)24-11-10-21-5-2-14-36(26(21)16-24)18-19-3-1-4-23(15-19)20-6-8-22(9-7-20)29(39)28-25(17-27(37)38)34-12-13-35-28/h1,3-4,6-11,15-16,25,28,34-35H,2,5,12-14,17-18H2,(H,37,38)
InChIKeyGPUDXVWPGLXBJP-UHFFFAOYSA-N
MW537.58 g/mol
LogP4.91
Rot. Bonds7

About 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid

2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid (PubChem CID 69165453) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid
PubChem CID69165453
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1NCCNC1C(=O)c1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
InChIInChI=1S/C30H30F3N3O3/c31-30(32,33)24-11-10-21-5-2-14-36(26(21)16-24)18-19-3-1-4-23(15-19)20-6-8-22(9-7-20)29(39)28-25(17-27(37)38)34-12-13-35-28/h1,3-4,6-11,15-16,25,28,34-35H,2,5,12-14,17-18H2,(H,37,38)
InChIKeyGPUDXVWPGLXBJP-UHFFFAOYSA-N
XLogP4.91
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid
CID 24821423
6-fluoro-4,4-dimethyl-2-[3-[2-(4-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinoline-8-carboxylic acid
CID 68277134
1-[2-(3-Aminopropanoyl)piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
CID 69975376
1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
CID 70138142
6-Fluoro-2-{3-[4-(2-fluoro-phenyl)-piperazin-1-yl]-phenyl}-4,4-dimethyl-1,2,3,4-tetrahydro-quinoline-8-carboxylic acid
CID 70498044
(3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90982359
3-oxo-2-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline-5-carboxylic acid
CID 151943334

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid (CID 69165453) is 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid is O=C(O)CC1NCCNC1C(=O)c1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1.
What is the InChIKey of 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid?
The InChIKey is GPUDXVWPGLXBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c31-30(32,33)24-11-10-21-5-2-14-36(26(21)16-24)18-19-3-1-4-23(15-19)20-6-8-22(9-7-20)29(39)28-25(17-27(37)38)34-12-13-35-28/h1,3-4,6-11,15-16,25,28,34-35H,2,5,12-14,17-18H2,(H,37,38).
What are the key properties of 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid?
2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid has a molecular weight of 537.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 69165453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).