propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C31H31F9N4O3 — CID 86613805

About propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86613805) has the molecular formula C31H31F9N4O3 and a molecular weight of 678.60 g/mol. Its IUPAC name is propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 86613805
• Molecular Formula: C31H31F9N4O3
• Molecular Weight: 678.60 g/mol
• Exact Mass: 678.23
• IUPAC Name: propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2cc(C)nn2C)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C31H31F9N4O3/c1-6-22-14-25(23-13-19(29(32,33)34)7-8-24(23)44(22)28(46)47-16(2)3)43(27(45)26-9-17(4)41-42(26)5)15-18-10-20(30(35,36)37)12-21(11-18)31(38,39)40/h7-13,16,22,25H,6,14-15H2,1-5H3/t22-,25+/m0/s1
• InChIKey: JKZJIJMBLRQLGJ-WIOPSUGQSA-N
• XLogP: 8.70
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.60
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86613805) is propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2cc(C)nn2C)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is JKZJIJMBLRQLGJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C31H31F9N4O3/c1-6-22-14-25(23-13-19(29(32,33)34)7-8-24(23)44(22)28(46)47-16(2)3)43(27(45)26-9-17(4)41-42(26)5)15-18-10-20(30(35,36)37)12-21(11-18)31(38,39)40/h7-13,16,22,25H,6,14-15H2,1-5H3/t22-,25+/m0/s1.

What are the key properties of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 678.60 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86613805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).