3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid

C31H29F9N4O5 — CID 11657709

IUPAC3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C31H29F9N4O5/c1-3-21-13-25(23-12-18(29(32,33)34)5-6-24(23)44(21)28(47)48-4-2)43(27-41-14-22(15-42-27)49-8-7-26(45)46)16-17-9-19(30(35,36)37)11-20(10-17)31(38,39)40/h5-6,9-12,14-15,21,25H,3-4,7-8,13,16H2,1-2H3,(H,45,46)/t21-,25+/m1/s1
InChIKeyVTSRGXWVDVKKSK-BWKNWUBXSA-N
MW708.58 g/mol
LogP8.28
Rot. Bonds10

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid (PubChem CID 11657709) has the molecular formula C31H29F9N4O5 and a molecular weight of 708.58 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid
PubChem CID11657709
Molecular FormulaC31H29F9N4O5
Molecular Weight708.58 g/mol
Exact Mass708.20
IUPAC Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C31H29F9N4O5/c1-3-21-13-25(23-12-18(29(32,33)34)5-6-24(23)44(21)28(47)48-4-2)43(27-41-14-22(15-42-27)49-8-7-26(45)46)16-17-9-19(30(35,36)37)11-20(10-17)31(38,39)40/h5-6,9-12,14-15,21,25H,3-4,7-8,13,16H2,1-2H3,(H,45,46)/t21-,25+/m1/s1
InChIKeyVTSRGXWVDVKKSK-BWKNWUBXSA-N
XLogP8.28
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.58
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid with MolForge

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Related Compounds

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium
CID 170714962
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 11721902
3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
CID 58147458
5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid
CID 11643305
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
CID 11650612
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11285503
5-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
CID 11513334
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 177255493
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 88586043
3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
CID 11513289
ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58853359
4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid
CID 58808432

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid?
The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid (CID 11657709) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid.
What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid?
The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCC(=O)O)cn2)C[C@H]1CC.
What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid?
The InChIKey is VTSRGXWVDVKKSK-BWKNWUBXSA-N. The full InChI is InChI=1S/C31H29F9N4O5/c1-3-21-13-25(23-12-18(29(32,33)34)5-6-24(23)44(21)28(47)48-4-2)43(27-41-14-22(15-42-27)49-8-7-26(45)46)16-17-9-19(30(35,36)37)11-20(10-17)31(38,39)40/h5-6,9-12,14-15,21,25H,3-4,7-8,13,16H2,1-2H3,(H,45,46)/t21-,25+/m1/s1.
What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid?
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid has a molecular weight of 708.58 g/mol, XLogP of 8.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid is sourced from PubChem (CID 11657709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).