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

C25H23F9N2O3 — CID 174431498

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

2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (PubChem CID 174431498) has the molecular formula C25H23F9N2O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is 2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

Molecular Properties

• Compound Name: 2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
• PubChem CID: 174431498
• Molecular Formula: C25H23F9N2O3
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.16
• IUPAC Name: 2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
• SMILES: CC(=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/C25H23F9N2O3/c1-14(12-39-13-37)35-6-5-22(20-10-17(23(26,27)28)3-4-21(20)35)36(15(2)38)11-16-7-18(24(29,30)31)9-19(8-16)25(32,33)34/h3-4,7-10,13-14,22H,5-6,11-12H2,1-2H3
• InChIKey: UMJBVYLZYYGAES-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (CID 174431498) is 2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

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

The canonical SMILES for 2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is CC(=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-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

The InChIKey is UMJBVYLZYYGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F9N2O3/c1-14(12-39-13-37)35-6-5-22(20-10-17(23(26,27)28)3-4-21(20)35)36(15(2)38)11-16-7-18(24(29,30)31)9-19(8-16)25(32,33)34/h3-4,7-10,13-14,22H,5-6,11-12H2,1-2H3.

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

2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate has a molecular weight of 570.45 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is sourced from PubChem (CID 174431498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).