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

C27H24Br2F6N4O2 — CID 87425517

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87425517) has the molecular formula C27H24Br2F6N4O2 and a molecular weight of 710.31 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 87425517
• Molecular Formula: C27H24Br2F6N4O2
• Molecular Weight: 710.31 g/mol
• Exact Mass: 708.02
• IUPAC Name: ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(Br)cc2[C@@H](Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
• InChI: InChI=1S/C27H24Br2F6N4O2/c1-3-18-12-21(19-11-17(28)5-6-23(19)39(18)25(40)41-4-2)37-24-36-13-20(29)22(38-24)9-14-7-15(26(30,31)32)10-16(8-14)27(33,34)35/h5-8,10-11,13,18,21H,3-4,9,12H2,1-2H3,(H,36,37,38)/t18-,21+/m1/s1
• InChIKey: ZUVMBJIIGMZDMD-NQIIRXRSSA-N
• XLogP: 8.93
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.31
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87425517) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(Br)cc2[C@@H](Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.

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

The InChIKey is ZUVMBJIIGMZDMD-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H24Br2F6N4O2/c1-3-18-12-21(19-11-17(28)5-6-23(19)39(18)25(40)41-4-2)37-24-36-13-20(29)22(38-24)9-14-7-15(26(30,31)32)10-16(8-14)27(33,34)35/h5-8,10-11,13,18,21H,3-4,9,12H2,1-2H3,(H,36,37,38)/t18-,21+/m1/s1.

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 710.31 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).