propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate

C28H27F9N2O4 — CID 87980271

About propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate

propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 87980271) has the molecular formula C28H27F9N2O4 and a molecular weight of 626.52 g/mol. Its IUPAC name is propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
• PubChem CID: 87980271
• Molecular Formula: C28H27F9N2O4
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.18
• IUPAC Name: propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
• SMILES: CCCOC(=O)C1[C@H](C2CC2)Nc2ccc(C(F)(F)F)cc2[C@H]1N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
• InChI: InChI=1S/C28H27F9N2O4/c1-3-8-43-24(40)21-22(15-4-5-15)38-20-7-6-16(26(29,30)31)12-19(20)23(21)39(25(41)42-2)13-14-9-17(27(32,33)34)11-18(10-14)28(35,36)37/h6-7,9-12,15,21-23,38H,3-5,8,13H2,1-2H3/t21?,22-,23+/m0/s1
• InChIKey: RPTSGGMDMRPJDW-ATTQYFOMSA-N
• XLogP: 7.83
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?

The IUPAC name of propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 87980271) is propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate is CCCOC(=O)C1[C@H](C2CC2)Nc2ccc(C(F)(F)F)cc2[C@H]1N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.

What is the InChIKey of propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?

The InChIKey is RPTSGGMDMRPJDW-ATTQYFOMSA-N. The full InChI is InChI=1S/C28H27F9N2O4/c1-3-8-43-24(40)21-22(15-4-5-15)38-20-7-6-16(26(29,30)31)12-19(20)23(21)39(25(41)42-2)13-14-9-17(27(32,33)34)11-18(10-14)28(35,36)37/h6-7,9-12,15,21-23,38H,3-5,8,13H2,1-2H3/t21?,22-,23+/m0/s1.

What are the key properties of propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?

propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 626.52 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 87980271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).