3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C35H36F6N6O5 — CID 11714686

IUPAC3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C35H36F6N6O5/c1-4-25-15-29(27-14-23(34(36,37)38)5-6-28(27)47(25)32(50)52-20-33(2,3)30(48)49)46(19-22-11-21(16-42)12-24(13-22)35(39,40)41)31-43-17-26(18-44-31)45-7-9-51-10-8-45/h5-6,11-14,17-18,25,29H,4,7-10,15,19-20H2,1-3H3,(H,48,49)/t25-,29+/m1/s1
InChIKeyOHOYQXUSDXTBHH-IRPSRAIASA-N
MW734.70 g/mol
LogP7.21
Rot. Bonds9

About 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 11714686) has the molecular formula C35H36F6N6O5 and a molecular weight of 734.70 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID11714686
Molecular FormulaC35H36F6N6O5
Molecular Weight734.70 g/mol
Exact Mass734.27
IUPAC Name3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C35H36F6N6O5/c1-4-25-15-29(27-14-23(34(36,37)38)5-6-28(27)47(25)32(50)52-20-33(2,3)30(48)49)46(19-22-11-21(16-42)12-24(13-22)35(39,40)41)31-43-17-26(18-44-31)45-7-9-51-10-8-45/h5-6,11-14,17-18,25,29H,4,7-10,15,19-20H2,1-3H3,(H,48,49)/t25-,29+/m1/s1
InChIKeyOHOYQXUSDXTBHH-IRPSRAIASA-N
XLogP7.21
TPSA132.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.70
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 11714686) is 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is OHOYQXUSDXTBHH-IRPSRAIASA-N. The full InChI is InChI=1S/C35H36F6N6O5/c1-4-25-15-29(27-14-23(34(36,37)38)5-6-28(27)47(25)32(50)52-20-33(2,3)30(48)49)46(19-22-11-21(16-42)12-24(13-22)35(39,40)41)31-43-17-26(18-44-31)45-7-9-51-10-8-45/h5-6,11-14,17-18,25,29H,4,7-10,15,19-20H2,1-3H3,(H,48,49)/t25-,29+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 734.70 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11714686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).