5-[(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]oxypentanoic acid

C36H37F6N5O5 — CID 87193863

About 5-[(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]oxypentanoic acid

5-[(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]oxypentanoic acid (PubChem CID 87193863) has the molecular formula C36H37F6N5O5 and a molecular weight of 733.71 g/mol. Its IUPAC name is 5-[(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]oxypentanoic acid.

Molecular Properties

• Compound Name: 5-[(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]oxypentanoic acid
• PubChem CID: 87193863
• Molecular Formula: C36H37F6N5O5
• Molecular Weight: 733.71 g/mol
• Exact Mass: 733.27
• IUPAC Name: 5-[(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]oxypentanoic 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)OCCCCC(=O)O
• InChI: InChI=1S/C36H37F6N5O5/c1-2-27-19-30(29-18-25(35(37,38)39)6-7-31(29)47(27)34(50)52-10-4-3-5-32(48)49)45-33-24(17-28(21-44-33)46-8-11-51-12-9-46)14-22-13-23(20-43)16-26(15-22)36(40,41)42/h6-7,13,15-18,21,27,30H,2-5,8-12,14,19H2,1H3,(H,44,45)(H,48,49)/t27-,30+/m1/s1
• InChIKey: FMXQHRBRJMYGEI-OFSOJUDTSA-N
• XLogP: 7.95
• TPSA: 128.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.71
LogP ≤ 5	7.95
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 5-[(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]oxypentanoic acid?

The IUPAC name of 5-[(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]oxypentanoic acid (CID 87193863) is 5-[(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]oxypentanoic acid.

What is the SMILES notation for 5-[(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]oxypentanoic acid?

The canonical SMILES for 5-[(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]oxypentanoic 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)OCCCCC(=O)O.

What is the InChIKey of 5-[(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]oxypentanoic acid?

The InChIKey is FMXQHRBRJMYGEI-OFSOJUDTSA-N. The full InChI is InChI=1S/C36H37F6N5O5/c1-2-27-19-30(29-18-25(35(37,38)39)6-7-31(29)47(27)34(50)52-10-4-3-5-32(48)49)45-33-24(17-28(21-44-33)46-8-11-51-12-9-46)14-22-13-23(20-43)16-26(15-22)36(40,41)42/h6-7,13,15-18,21,27,30H,2-5,8-12,14,19H2,1H3,(H,44,45)(H,48,49)/t27-,30+/m1/s1.

What are the key properties of 5-[(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]oxypentanoic acid?

5-[(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]oxypentanoic acid has a molecular weight of 733.71 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(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]oxypentanoic acid is sourced from PubChem (CID 87193863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).