ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C34H34F9N3O4 — CID 88586043

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 88586043) has the molecular formula C34H34F9N3O4 and a molecular weight of 719.64 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 88586043
• Molecular Formula: C34H34F9N3O4
• Molecular Weight: 719.64 g/mol
• Exact Mass: 719.24
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCCC=O)cn2)C[C@H]1CC
• InChI: InChI=1S/C34H34F9N3O4/c1-3-25-18-29(27-17-22(32(35,36)37)8-10-28(27)46(25)31(48)49-4-2)45(30-11-9-26(19-44-30)50-13-7-5-6-12-47)20-21-14-23(33(38,39)40)16-24(15-21)34(41,42)43/h8-12,14-17,19,25,29H,3-7,13,18,20H2,1-2H3/t25-,29+/m1/s1
• InChIKey: OOWKXZDOSAZTAX-IRPSRAIASA-N
• XLogP: 9.78
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.64
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 88586043) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCCC=O)cn2)C[C@H]1CC.

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

The InChIKey is OOWKXZDOSAZTAX-IRPSRAIASA-N. The full InChI is InChI=1S/C34H34F9N3O4/c1-3-25-18-29(27-17-22(32(35,36)37)8-10-28(27)46(25)31(48)49-4-2)45(30-11-9-26(19-44-30)50-13-7-5-6-12-47)20-21-14-23(33(38,39)40)16-24(15-21)34(41,42)43/h8-12,14-17,19,25,29H,3-7,13,18,20H2,1-2H3/t25-,29+/m1/s1.

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 719.64 g/mol, XLogP of 9.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(5-oxopentoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 88586043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).