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

C25H23F9N2O4 — CID 174469397

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

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (PubChem CID 174469397) has the molecular formula C25H23F9N2O4 and a molecular weight of 586.45 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

Molecular Properties

• Compound Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
• PubChem CID: 174469397
• Molecular Formula: C25H23F9N2O4
• Molecular Weight: 586.45 g/mol
• Exact Mass: 586.15
• IUPAC Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(C)COC=O)c2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C25H23F9N2O4/c1-14(12-40-13-37)35-6-5-21(19-10-16(23(26,27)28)3-4-20(19)35)36(22(38)39-2)11-15-7-17(24(29,30)31)9-18(8-15)25(32,33)34/h3-4,7-10,13-14,21H,5-6,11-12H2,1-2H3
• InChIKey: NDXDDIQTTUJUQW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (CID 174469397) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

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

The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(C)COC=O)c2ccc(C(F)(F)F)cc21.

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

The InChIKey is NDXDDIQTTUJUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F9N2O4/c1-14(12-40-13-37)35-6-5-21(19-10-16(23(26,27)28)3-4-20(19)35)36(22(38)39-2)11-15-7-17(24(29,30)31)9-18(8-15)25(32,33)34/h3-4,7-10,13-14,21H,5-6,11-12H2,1-2H3.

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

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate has a molecular weight of 586.45 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is sourced from PubChem (CID 174469397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).