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

C36H33F8N3O4 — CID 170588326

IUPAC(2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN([C@@H]5CCC(F)(F)C5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C36H33F8N3O4/c1-46-27-11-3-2-7-25(27)29(35(39,40)41)28(30(46)48)24-10-5-8-22-20(6-4-9-23(22)24)18-26(31(49)50)45-32(51)33(36(42,43)44)14-16-47(17-15-33)21-12-13-34(37,38)19-21/h2-11,21,26H,12-19H2,1H3,(H,45,51)(H,49,50)/t21-,26+/m1/s1
InChIKeyLDUYKAQBHAQLCQ-RLWLMLJZSA-N
MW723.66 g/mol
LogP7.32
Rot. Bonds7

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

(2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170588326) has the molecular formula C36H33F8N3O4 and a molecular weight of 723.66 g/mol. Its IUPAC name is (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170588326
Molecular FormulaC36H33F8N3O4
Molecular Weight723.66 g/mol
Exact Mass723.23
IUPAC Name(2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN([C@@H]5CCC(F)(F)C5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C36H33F8N3O4/c1-46-27-11-3-2-7-25(27)29(35(39,40)41)28(30(46)48)24-10-5-8-22-20(6-4-9-23(22)24)18-26(31(49)50)45-32(51)33(36(42,43)44)14-16-47(17-15-33)21-12-13-34(37,38)19-21/h2-11,21,26H,12-19H2,1H3,(H,45,51)(H,49,50)/t21-,26+/m1/s1
InChIKeyLDUYKAQBHAQLCQ-RLWLMLJZSA-N
XLogP7.32
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.66
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Slv-334
CID 11215055
(2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 44291501
(2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170397281
(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
(2S)-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170405543
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170587186
(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587190
(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587198
(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587232
(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587233
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
CID 170587267
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid
CID 170587308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170588326) is (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN([C@@H]5CCC(F)(F)C5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is LDUYKAQBHAQLCQ-RLWLMLJZSA-N. The full InChI is InChI=1S/C36H33F8N3O4/c1-46-27-11-3-2-7-25(27)29(35(39,40)41)28(30(46)48)24-10-5-8-22-20(6-4-9-23(22)24)18-26(31(49)50)45-32(51)33(36(42,43)44)14-16-47(17-15-33)21-12-13-34(37,38)19-21/h2-11,21,26H,12-19H2,1H3,(H,45,51)(H,49,50)/t21-,26+/m1/s1.
What are the key properties of (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 723.66 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(1R)-3,3-difluorocyclopentyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170588326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).