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

C32H32F9N5O4 — CID 11650612

About 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (PubChem CID 11650612) has the molecular formula C32H32F9N5O4 and a molecular weight of 721.62 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
• PubChem CID: 11650612
• Molecular Formula: C32H32F9N5O4
• Molecular Weight: 721.62 g/mol
• Exact Mass: 721.23
• IUPAC Name: 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-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(N(C)C)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O
• InChI: InChI=1S/C32H32F9N5O4/c1-4-22-14-26(24-13-19(30(33,34)35)7-8-25(24)46(22)29(49)50-9-5-6-27(47)48)45(28-42-15-23(16-43-28)44(2)3)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,4-6,9,14,17H2,1-3H3,(H,47,48)/t22-,26+/m1/s1
• InChIKey: TUNFIEZUNLEMCY-GJZUVCINSA-N
• XLogP: 8.34
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.62
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (CID 11650612) is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-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(N(C)C)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-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?

The InChIKey is TUNFIEZUNLEMCY-GJZUVCINSA-N. The full InChI is InChI=1S/C32H32F9N5O4/c1-4-22-14-26(24-13-19(30(33,34)35)7-8-25(24)46(22)29(49)50-9-5-6-27(47)48)45(28-42-15-23(16-43-28)44(2)3)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,4-6,9,14,17H2,1-3H3,(H,47,48)/t22-,26+/m1/s1.

What are the key properties of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid has a molecular weight of 721.62 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 11650612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).