(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C35H33F6N3O5 — CID 170403000

IUPAC(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN([C@H]5CCOC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C35H33F6N3O5/c1-43-27-11-3-2-7-25(27)29(34(36,37)38)28(30(43)45)24-10-5-8-22-20(6-4-9-23(22)24)18-26(31(46)47)42-32(48)33(35(39,40)41)13-15-44(16-14-33)21-12-17-49-19-21/h2-11,21,26H,12-19H2,1H3,(H,42,48)(H,46,47)/t21-,26-/m0/s1
InChIKeyJFNDSBFOKCDNPC-LVXARBLLSA-N
MW689.65 g/mol
LogP5.92
Rot. Bonds7

About (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170403000) has the molecular formula C35H33F6N3O5 and a molecular weight of 689.65 g/mol. Its IUPAC name is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170403000
Molecular FormulaC35H33F6N3O5
Molecular Weight689.65 g/mol
Exact Mass689.23
IUPAC Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN([C@H]5CCOC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C35H33F6N3O5/c1-43-27-11-3-2-7-25(27)29(34(36,37)38)28(30(43)45)24-10-5-8-22-20(6-4-9-23(22)24)18-26(31(46)47)42-32(48)33(35(39,40)41)13-15-44(16-14-33)21-12-17-49-19-21/h2-11,21,26H,12-19H2,1H3,(H,42,48)(H,46,47)/t21-,26-/m0/s1
InChIKeyJFNDSBFOKCDNPC-LVXARBLLSA-N
XLogP5.92
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170403000) is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN([C@H]5CCOC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is JFNDSBFOKCDNPC-LVXARBLLSA-N. The full InChI is InChI=1S/C35H33F6N3O5/c1-43-27-11-3-2-7-25(27)29(34(36,37)38)28(30(43)45)24-10-5-8-22-20(6-4-9-23(22)24)18-26(31(46)47)42-32(48)33(35(39,40)41)13-15-44(16-14-33)21-12-17-49-19-21/h2-11,21,26H,12-19H2,1H3,(H,42,48)(H,46,47)/t21-,26-/m0/s1.
What are the key properties of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 689.65 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170403000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).