4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid

C35H38F6N4O6 — CID 11672141

About 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (PubChem CID 11672141) has the molecular formula C35H38F6N4O6 and a molecular weight of 724.70 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
• PubChem CID: 11672141
• Molecular Formula: C35H38F6N4O6
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.27
• IUPAC Name: 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(N3CCOCC3)cn2)c2cc(OC)ccc2N1C(=O)OCCCC(=O)O
• InChI: InChI=1S/C35H38F6N4O6/c1-3-25-18-30(28-19-27(49-2)7-8-29(28)45(25)33(48)51-12-4-5-32(46)47)44(31-9-6-26(20-42-31)43-10-13-50-14-11-43)21-22-15-23(34(36,37)38)17-24(16-22)35(39,40)41/h6-9,15-17,19-20,25,30H,3-5,10-14,18,21H2,1-2H3,(H,46,47)/t25-,30+/m1/s1
• InChIKey: JTSHHUJXMGTXLP-RNAHPLFWSA-N
• XLogP: 7.70
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.70
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?

The IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (CID 11672141) is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.

What is the SMILES notation for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?

The canonical SMILES for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(N3CCOCC3)cn2)c2cc(OC)ccc2N1C(=O)OCCCC(=O)O.

What is the InChIKey of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?

The InChIKey is JTSHHUJXMGTXLP-RNAHPLFWSA-N. The full InChI is InChI=1S/C35H38F6N4O6/c1-3-25-18-30(28-19-27(49-2)7-8-29(28)45(25)33(48)51-12-4-5-32(46)47)44(31-9-6-26(20-42-31)43-10-13-50-14-11-43)21-22-15-23(34(36,37)38)17-24(16-22)35(39,40)41/h6-9,15-17,19-20,25,30H,3-5,10-14,18,21H2,1-2H3,(H,46,47)/t25-,30+/m1/s1.

What are the key properties of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid has a molecular weight of 724.70 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 11672141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).