(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid

C31H28F9N3O5 — CID 150053891

About (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid

(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid (PubChem CID 150053891) has the molecular formula C31H28F9N3O5 and a molecular weight of 693.56 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
• PubChem CID: 150053891
• Molecular Formula: C31H28F9N3O5
• Molecular Weight: 693.56 g/mol
• Exact Mass: 693.19
• IUPAC Name: (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
• SMILES: CC[C@]1(N)C[C@H](c2ncc(OCCCC(=O)O)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)O
• InChI: InChI=1S/C31H28F9N3O5/c1-2-28(41)14-23(22-13-18(29(32,33)34)5-6-24(22)43(28)27(46)47)26-17(11-21(15-42-26)48-7-3-4-25(44)45)8-16-9-19(30(35,36)37)12-20(10-16)31(38,39)40/h5-6,9-13,15,23H,2-4,7-8,14,41H2,1H3,(H,44,45)(H,46,47)/t23-,28+/m0/s1
• InChIKey: DLWKJJILRSJYAX-NEKDWFFYSA-N
• XLogP: 8.06
• TPSA: 125.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The IUPAC name of (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid (CID 150053891) is (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid.

What is the SMILES notation for (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The canonical SMILES for (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid is CC[C@]1(N)C[C@H](c2ncc(OCCCC(=O)O)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)O.

What is the InChIKey of (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The InChIKey is DLWKJJILRSJYAX-NEKDWFFYSA-N. The full InChI is InChI=1S/C31H28F9N3O5/c1-2-28(41)14-23(22-13-18(29(32,33)34)5-6-24(22)43(28)27(46)47)26-17(11-21(15-42-26)48-7-3-4-25(44)45)8-16-9-19(30(35,36)37)12-20(10-16)31(38,39)40/h5-6,9-13,15,23H,2-4,7-8,14,41H2,1H3,(H,44,45)(H,46,47)/t23-,28+/m0/s1.

What are the key properties of (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 693.56 g/mol, XLogP of 8.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 150053891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).