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

C27H25F9N2O3 — CID 152688806

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

propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 152688806) has the molecular formula C27H25F9N2O3 and a molecular weight of 596.49 g/mol. Its IUPAC name is propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 152688806
• Molecular Formula: C27H25F9N2O3
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.17
• IUPAC Name: propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=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)38-21-6-5-16(25(28,29)30)12-19(21)20(13-22(38)15-3-4-15)37-23(39)10-14-8-17(26(31,32)33)11-18(9-14)27(34,35)36/h5-6,8-9,11-12,15,20,22H,2-4,7,10,13H2,1H3,(H,37,39)/t20-,22-/m0/s1
• InChIKey: ZPDKPBHGFSFLRH-UNMCSNQZSA-N
• XLogP: 7.68
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 152688806) is propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

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

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

The InChIKey is ZPDKPBHGFSFLRH-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H25F9N2O3/c1-2-7-41-24(40)38-21-6-5-16(25(28,29)30)12-19(21)20(13-22(38)15-3-4-15)37-23(39)10-14-8-17(26(31,32)33)11-18(9-14)27(34,35)36/h5-6,8-9,11-12,15,20,22H,2-4,7,10,13H2,1H3,(H,37,39)/t20-,22-/m0/s1.

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

propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 596.49 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 152688806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).