propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate

C28H27F9N2O5 — CID 57192310

About propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57192310) has the molecular formula C28H27F9N2O5 and a molecular weight of 642.52 g/mol. Its IUPAC name is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 57192310
• Molecular Formula: C28H27F9N2O5
• Molecular Weight: 642.52 g/mol
• Exact Mass: 642.18
• IUPAC Name: propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C2CC2)N(C(=O)OC(C)C)c2ccc(OC(F)(F)F)cc21
• InChI: InChI=1S/C28H27F9N2O5/c1-14(2)43-25(41)39-21-7-6-19(44-28(35,36)37)11-20(21)23(12-22(39)16-4-5-16)38(24(40)42-3)13-15-8-17(26(29,30)31)10-18(9-15)27(32,33)34/h6-11,14,16,22-23H,4-5,12-13H2,1-3H3
• InChIKey: NWZKUAQBTWMOKV-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.52
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57192310) is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C2CC2)N(C(=O)OC(C)C)c2ccc(OC(F)(F)F)cc21.

What is the InChIKey of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is NWZKUAQBTWMOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9N2O5/c1-14(2)43-25(41)39-21-7-6-19(44-28(35,36)37)11-20(21)23(12-22(39)16-4-5-16)38(24(40)42-3)13-15-8-17(26(29,30)31)10-18(9-15)27(32,33)34/h6-11,14,16,22-23H,4-5,12-13H2,1-3H3.

What are the key properties of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 642.52 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57192310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).