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

C27H24F9N3O2 — CID 87782137

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

propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87782137) has the molecular formula C27H24F9N3O2 and a molecular weight of 593.49 g/mol. Its IUPAC name is propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 87782137
• Molecular Formula: C27H24F9N3O2
• Molecular Weight: 593.49 g/mol
• Exact Mass: 593.17
• IUPAC Name: propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(C#N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C1CC1
• InChI: InChI=1S/C27H24F9N3O2/c1-14(2)41-24(40)39-21-6-5-17(25(28,29)30)10-20(21)23(11-22(39)16-3-4-16)38(13-37)12-15-7-18(26(31,32)33)9-19(8-15)27(34,35)36/h5-10,14,16,22-23H,3-4,11-12H2,1-2H3/t22-,23-/m0/s1
• InChIKey: SWQVPWVFLCLKJM-GOTSBHOMSA-N
• XLogP: 8.30
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87782137) is propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

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

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

The InChIKey is SWQVPWVFLCLKJM-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H24F9N3O2/c1-14(2)41-24(40)39-21-6-5-17(25(28,29)30)10-20(21)23(11-22(39)16-3-4-16)38(13-37)12-15-7-18(26(31,32)33)9-19(8-15)27(34,35)36/h5-10,14,16,22-23H,3-4,11-12H2,1-2H3/t22-,23-/m0/s1.

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

propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 593.49 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-cyanoamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87782137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).