methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C25H26F6N2O6 — CID 54093248

About methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54093248) has the molecular formula C25H26F6N2O6 and a molecular weight of 564.48 g/mol. Its IUPAC name is methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 54093248
• Molecular Formula: C25H26F6N2O6
• Molecular Weight: 564.48 g/mol
• Exact Mass: 564.17
• IUPAC Name: methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)OC)c2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H26F6N2O6/c1-13-6-18(17-10-20(36-2)21(37-3)11-19(17)33(13)23(35)39-5)32(22(34)38-4)12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,18H,6,12H2,1-5H3/t13-,18+/m1/s1
• InChIKey: MVIPCHNQWYKHFY-ACJLOTCBSA-N
• XLogP: 6.42
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54093248) is methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)OC)c2cc(OC)c(OC)cc21.

What is the InChIKey of methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is MVIPCHNQWYKHFY-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H26F6N2O6/c1-13-6-18(17-10-20(36-2)21(37-3)11-19(17)33(13)23(35)39-5)32(22(34)38-4)12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,18H,6,12H2,1-5H3/t13-,18+/m1/s1.

What are the key properties of methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 564.48 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54093248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).