(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

C37H37F9N4O4 — CID 170405543

IUPAC(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
SMILESCN(C)CCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc13)c(=O)n2C
InChIInChI=1S/C37H37F9N4O4/c1-48(2)15-12-21-10-11-28-26(18-21)30(36(41,42)43)29(31(51)49(28)3)25-9-5-7-23-22(6-4-8-24(23)25)19-27(32(52)53)47-33(54)34(37(44,45)46)13-16-50(17-14-34)20-35(38,39)40/h4-11,18,27H,12-17,19-20H2,1-3H3,(H,47,54)(H,52,53)/t27-/m0/s1
InChIKeyPBDCBORCMWDSNU-MHZLTWQESA-N
MW772.71 g/mol
LogP6.80
Rot. Bonds10

About (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

(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 (PubChem CID 170405543) has the molecular formula C37H37F9N4O4 and a molecular weight of 772.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170405543
Molecular FormulaC37H37F9N4O4
Molecular Weight772.71 g/mol
Exact Mass772.27
IUPAC Name(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
SMILESCN(C)CCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc13)c(=O)n2C
InChIInChI=1S/C37H37F9N4O4/c1-48(2)15-12-21-10-11-28-26(18-21)30(36(41,42)43)29(31(51)49(28)3)25-9-5-7-23-22(6-4-8-24(23)25)19-27(32(52)53)47-33(54)34(37(44,45)46)13-16-50(17-14-34)20-35(38,39)40/h4-11,18,27H,12-17,19-20H2,1-3H3,(H,47,54)(H,52,53)/t27-/m0/s1
InChIKeyPBDCBORCMWDSNU-MHZLTWQESA-N
XLogP6.80
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.71
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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-[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc13)c(=O)n2C.
What is the InChIKey of (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?
The InChIKey is PBDCBORCMWDSNU-MHZLTWQESA-N. The full InChI is InChI=1S/C37H37F9N4O4/c1-48(2)15-12-21-10-11-28-26(18-21)30(36(41,42)43)29(31(51)49(28)3)25-9-5-7-23-22(6-4-8-24(23)25)19-27(32(52)53)47-33(54)34(37(44,45)46)13-16-50(17-14-34)20-35(38,39)40/h4-11,18,27H,12-17,19-20H2,1-3H3,(H,47,54)(H,52,53)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 772.71 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170405543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).