[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate

C27H27F9N2O5 — CID 87953379

About [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate (PubChem CID 87953379) has the molecular formula C27H27F9N2O5 and a molecular weight of 630.50 g/mol. Its IUPAC name is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate.

Molecular Properties

• Compound Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate
• PubChem CID: 87953379
• Molecular Formula: C27H27F9N2O5
• Molecular Weight: 630.50 g/mol
• Exact Mass: 630.18
• IUPAC Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate
• SMILES: CCCOC(=O)ON1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
• InChI: InChI=1S/C27H27F9N2O5/c1-4-8-42-24(40)43-38-19(5-2)13-22(20-12-16(25(28,29)30)6-7-21(20)38)37(23(39)41-3)14-15-9-17(26(31,32)33)11-18(10-15)27(34,35)36/h6-7,9-12,19,22H,4-5,8,13-14H2,1-3H3/t19-,22+/m1/s1
• InChIKey: GSKBADSBCXBBEJ-KNQAVFIVSA-N
• XLogP: 8.52
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate?

The IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate (CID 87953379) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate.

What is the SMILES notation for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate?

The canonical SMILES for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate is CCCOC(=O)ON1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC.

What is the InChIKey of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate?

The InChIKey is GSKBADSBCXBBEJ-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H27F9N2O5/c1-4-8-42-24(40)43-38-19(5-2)13-22(20-12-16(25(28,29)30)6-7-21(20)38)37(23(39)41-3)14-15-9-17(26(31,32)33)11-18(10-15)27(34,35)36/h6-7,9-12,19,22H,4-5,8,13-14H2,1-3H3/t19-,22+/m1/s1.

What are the key properties of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate?

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate has a molecular weight of 630.50 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate is sourced from PubChem (CID 87953379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).