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

C32H28F12N4O5 — CID 11721902

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 11721902) has the molecular formula C32H28F12N4O5 and a molecular weight of 776.57 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 11721902
• Molecular Formula: C32H28F12N4O5
• Molecular Weight: 776.57 g/mol
• Exact Mass: 776.19
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(F)(F)F
• InChI: InChI=1S/C32H28F12N4O5/c1-2-21-12-25(23-11-18(30(36,37)38)5-6-24(23)48(21)28(51)53-16-29(33,34)35)47(27-45-13-22(14-46-27)52-7-3-4-26(49)50)15-17-8-19(31(39,40)41)10-20(9-17)32(42,43)44/h5-6,8-11,13-14,21,25H,2-4,7,12,15-16H2,1H3,(H,49,50)/t21-,25+/m1/s1
• InChIKey: VEIMSGHEIREUQU-BWKNWUBXSA-N
• XLogP: 9.21
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.57
LogP ≤ 5	9.21
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-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 11721902) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(F)(F)F.

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

The InChIKey is VEIMSGHEIREUQU-BWKNWUBXSA-N. The full InChI is InChI=1S/C32H28F12N4O5/c1-2-21-12-25(23-11-18(30(36,37)38)5-6-24(23)48(21)28(51)53-16-29(33,34)35)47(27-45-13-22(14-46-27)52-7-3-4-26(49)50)15-17-8-19(31(39,40)41)10-20(9-17)32(42,43)44/h5-6,8-11,13-14,21,25H,2-4,7,12,15-16H2,1H3,(H,49,50)/t21-,25+/m1/s1.

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 776.57 g/mol, XLogP of 9.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 11721902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).