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

C34H34F9N5O5 — CID 11643468

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

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (PubChem CID 11643468) has the molecular formula C34H34F9N5O5 and a molecular weight of 763.66 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-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-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
• PubChem CID: 11643468
• Molecular Formula: C34H34F9N5O5
• Molecular Weight: 763.66 g/mol
• Exact Mass: 763.24
• IUPAC Name: 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-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)c2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O
• InChI: InChI=1S/C34H34F9N5O5/c1-2-24-16-28(26-15-21(32(35,36)37)5-6-27(26)48(24)31(51)53-9-3-4-29(49)50)47(30-44-17-25(18-45-30)46-7-10-52-11-8-46)19-20-12-22(33(38,39)40)14-23(13-20)34(41,42)43/h5-6,12-15,17-18,24,28H,2-4,7-11,16,19H2,1H3,(H,49,50)/t24-,28+/m1/s1
• InChIKey: LBCTXFSYUYLPGE-YWEHKCAJSA-N
• XLogP: 8.11
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.66
LogP ≤ 5	8.11
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-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-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-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (CID 11643468) is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.

What is the SMILES notation for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-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-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-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)c2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O.

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

The InChIKey is LBCTXFSYUYLPGE-YWEHKCAJSA-N. The full InChI is InChI=1S/C34H34F9N5O5/c1-2-24-16-28(26-15-21(32(35,36)37)5-6-27(26)48(24)31(51)53-9-3-4-29(49)50)47(30-44-17-25(18-45-30)46-7-10-52-11-8-46)19-20-12-22(33(38,39)40)14-23(13-20)34(41,42)43/h5-6,12-15,17-18,24,28H,2-4,7-11,16,19H2,1H3,(H,49,50)/t24-,28+/m1/s1.

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

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid has a molecular weight of 763.66 g/mol, XLogP of 8.11, 10 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-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 11643468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).