propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C27H25F9N2O3 — CID 142665638

About propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142665638) has the molecular formula C27H25F9N2O3 and a molecular weight of 596.49 g/mol. Its IUPAC name is propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 142665638
• Molecular Formula: C27H25F9N2O3
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.17
• IUPAC Name: propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(C=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C1CC1
• InChI: InChI=1S/C27H25F9N2O3/c1-2-7-41-24(40)38-21-6-5-17(25(28,29)30)11-20(21)23(12-22(38)16-3-4-16)37(14-39)13-15-8-18(26(31,32)33)10-19(9-15)27(34,35)36/h5-6,8-11,14,16,22-23H,2-4,7,12-13H2,1H3/t22-,23+/m1/s1
• InChIKey: OOLOIQYOVMCZMC-PKTZIBPZSA-N
• XLogP: 7.98
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 142665638) is propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(C=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C1CC1.

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

The InChIKey is OOLOIQYOVMCZMC-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H25F9N2O3/c1-2-7-41-24(40)38-21-6-5-17(25(28,29)30)11-20(21)23(12-22(38)16-3-4-16)37(14-39)13-15-8-18(26(31,32)33)10-19(9-15)27(34,35)36/h5-6,8-11,14,16,22-23H,2-4,7,12-13H2,1H3/t22-,23+/m1/s1.

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

propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 596.49 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142665638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).