5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid

C34H34F9N3O6 — CID 87425439

About 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid

5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid (PubChem CID 87425439) has the molecular formula C34H34F9N3O6 and a molecular weight of 751.64 g/mol. Its IUPAC name is 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid
• PubChem CID: 87425439
• Molecular Formula: C34H34F9N3O6
• Molecular Weight: 751.64 g/mol
• Exact Mass: 751.23
• IUPAC Name: 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid
• SMILES: CCOC(=O)ON1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(OCCCCC(=O)O)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
• InChI: InChI=1S/C34H34F9N3O6/c1-3-24-17-27(26-16-21(32(35,36)37)8-9-28(26)46(24)52-31(49)50-4-2)45-30-20(14-25(18-44-30)51-10-6-5-7-29(47)48)11-19-12-22(33(38,39)40)15-23(13-19)34(41,42)43/h8-9,12-16,18,24,27H,3-7,10-11,17H2,1-2H3,(H,44,45)(H,47,48)/t24-,27+/m1/s1
• InChIKey: NOXXQLCKTJDKAK-SQHAQQRYSA-N
• XLogP: 9.59
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.64
LogP ≤ 5	9.59
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-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid?

The IUPAC name of 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid (CID 87425439) is 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid.

What is the SMILES notation for 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid?

The canonical SMILES for 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid is CCOC(=O)ON1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(OCCCCC(=O)O)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.

What is the InChIKey of 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid?

The InChIKey is NOXXQLCKTJDKAK-SQHAQQRYSA-N. The full InChI is InChI=1S/C34H34F9N3O6/c1-3-24-17-27(26-16-21(32(35,36)37)8-9-28(26)46(24)52-31(49)50-4-2)45-30-20(14-25(18-44-30)51-10-6-5-7-29(47)48)11-19-12-22(33(38,39)40)15-23(13-19)34(41,42)43/h8-9,12-16,18,24,27H,3-7,10-11,17H2,1-2H3,(H,44,45)(H,47,48)/t24-,27+/m1/s1.

What are the key properties of 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid?

5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid has a molecular weight of 751.64 g/mol, XLogP of 9.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid is sourced from PubChem (CID 87425439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).