(6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C33H32BrF9N4O4 — CID 87425354

About (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

(6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87425354) has the molecular formula C33H32BrF9N4O4 and a molecular weight of 799.53 g/mol. Its IUPAC name is (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 87425354
• Molecular Formula: C33H32BrF9N4O4
• Molecular Weight: 799.53 g/mol
• Exact Mass: 798.15
• IUPAC Name: (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)OC
• InChI: InChI=1S/C33H32BrF9N4O4/c1-3-22-16-25(23-15-19(31(35,36)37)8-9-27(23)47(22)30(49)51-10-6-4-5-7-28(48)50-2)45-29-44-17-24(34)26(46-29)13-18-11-20(32(38,39)40)14-21(12-18)33(41,42)43/h8-9,11-12,14-15,17,22,25H,3-7,10,13,16H2,1-2H3,(H,44,45,46)/t22-,25+/m1/s1
• InChIKey: WGEYEMQGRMIFRB-RDGATRHJSA-N
• XLogP: 9.90
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.53
LogP ≤ 5	9.90
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 (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87425354) is (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@H](Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)OC.

What is the InChIKey of (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is WGEYEMQGRMIFRB-RDGATRHJSA-N. The full InChI is InChI=1S/C33H32BrF9N4O4/c1-3-22-16-25(23-15-19(31(35,36)37)8-9-27(23)47(22)30(49)51-10-6-4-5-7-28(48)50-2)45-29-44-17-24(34)26(46-29)13-18-11-20(32(38,39)40)14-21(12-18)33(41,42)43/h8-9,11-12,14-15,17,22,25H,3-7,10,13,16H2,1-2H3,(H,44,45,46)/t22-,25+/m1/s1.

What are the key properties of (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

(6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 799.53 g/mol, XLogP of 9.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methoxy-6-oxohexyl) (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87425354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).