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

C35H35F6N5O5 — CID 87194096

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

4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (PubChem CID 87194096) has the molecular formula C35H35F6N5O5 and a molecular weight of 719.68 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
• PubChem CID: 87194096
• Molecular Formula: C35H35F6N5O5
• Molecular Weight: 719.68 g/mol
• Exact Mass: 719.25
• IUPAC Name: 4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O
• InChI: InChI=1S/C35H35F6N5O5/c1-2-26-18-29(28-17-24(34(36,37)38)5-6-30(28)46(26)33(49)51-9-3-4-31(47)48)44-32-23(16-27(20-43-32)45-7-10-50-11-8-45)13-21-12-22(19-42)15-25(14-21)35(39,40)41/h5-6,12,14-17,20,26,29H,2-4,7-11,13,18H2,1H3,(H,43,44)(H,47,48)/t26-,29+/m1/s1
• InChIKey: UEVMOQFTFCEXCS-UHSQPCAPSA-N
• XLogP: 7.56
• TPSA: 128.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.68
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
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-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?

The IUPAC name of 4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (CID 87194096) is 4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.

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

The canonical SMILES for 4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O.

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

The InChIKey is UEVMOQFTFCEXCS-UHSQPCAPSA-N. The full InChI is InChI=1S/C35H35F6N5O5/c1-2-26-18-29(28-17-24(34(36,37)38)5-6-30(28)46(26)33(49)51-9-3-4-31(47)48)44-32-23(16-27(20-43-32)45-7-10-50-11-8-45)13-21-12-22(19-42)15-25(14-21)35(39,40)41/h5-6,12,14-17,20,26,29H,2-4,7-11,13,18H2,1H3,(H,43,44)(H,47,48)/t26-,29+/m1/s1.

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

4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid has a molecular weight of 719.68 g/mol, XLogP of 7.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 87194096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).