ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate

C28H28F6N2O5 — CID 87980414

About ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate

ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate (PubChem CID 87980414) has the molecular formula C28H28F6N2O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate
• PubChem CID: 87980414
• Molecular Formula: C28H28F6N2O5
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.19
• IUPAC Name: ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccccc2[C@@](C(C)=O)(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C1CC1
• InChI: InChI=1S/C28H28F6N2O5/c1-4-41-25(39)36-22-8-6-5-7-21(22)26(16(2)37,14-23(36)18-9-10-18)35(24(38)40-3)15-17-11-19(27(29,30)31)13-20(12-17)28(32,33)34/h5-8,11-13,18,23H,4,9-10,14-15H2,1-3H3/t23-,26+/m0/s1
• InChIKey: AVQZUETVLWCBFL-JYFHCDHNSA-N
• XLogP: 6.92
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate (CID 87980414) is ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccccc2[C@@](C(C)=O)(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C1CC1.

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

The InChIKey is AVQZUETVLWCBFL-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H28F6N2O5/c1-4-41-25(39)36-22-8-6-5-7-21(22)26(16(2)37,14-23(36)18-9-10-18)35(24(38)40-3)15-17-11-19(27(29,30)31)13-20(12-17)28(32,33)34/h5-8,11-13,18,23H,4,9-10,14-15H2,1-3H3/t23-,26+/m0/s1.

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

ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 586.53 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4S)-4-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 87980414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).