propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C25H24F7NO4 — CID 149092039

About propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 149092039) has the molecular formula C25H24F7NO4 and a molecular weight of 535.46 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 149092039
• Molecular Formula: C25H24F7NO4
• Molecular Weight: 535.46 g/mol
• Exact Mass: 535.16
• IUPAC Name: propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C[C@H](C)N(C(=O)OC(C)C)c2ccc(F)cc21
• InChI: InChI=1S/C25H24F7NO4/c1-12(2)37-23(35)33-13(3)7-19(18-11-17(26)5-6-20(18)33)21(22(34)36-4)14-8-15(24(27,28)29)10-16(9-14)25(30,31)32/h5-6,8-13,19,21H,7H2,1-4H3/t13-,19?,21-/m0/s1
• InChIKey: QSOREZQLAUEPLB-CRWSDSFCSA-N
• XLogP: 7.05
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 149092039) is propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C[C@H](C)N(C(=O)OC(C)C)c2ccc(F)cc21.

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

The InChIKey is QSOREZQLAUEPLB-CRWSDSFCSA-N. The full InChI is InChI=1S/C25H24F7NO4/c1-12(2)37-23(35)33-13(3)7-19(18-11-17(26)5-6-20(18)33)21(22(34)36-4)14-8-15(24(27,28)29)10-16(9-14)25(30,31)32/h5-6,8-13,19,21H,7H2,1-4H3/t13-,19?,21-/m0/s1.

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

propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 535.46 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 149092039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).