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

C28H24ClF9N4O2 — CID 90956270

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

ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 90956270) has the molecular formula C28H24ClF9N4O2 and a molecular weight of 654.96 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 90956270
• Molecular Formula: C28H24ClF9N4O2
• Molecular Weight: 654.96 g/mol
• Exact Mass: 654.14
• IUPAC Name: ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(c2cc(Cl)nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)C1CC
• InChI: InChI=1S/C28H24ClF9N4O2/c1-3-19-24(39)23(17-11-14(26(30,31)32)5-6-20(17)42(19)25(43)44-4-2)18-12-21(29)41-22(40-18)9-13-7-15(27(33,34)35)10-16(8-13)28(36,37)38/h5-8,10-12,19,23-24H,3-4,9,39H2,1-2H3
• InChIKey: GKPYZFYEMDUXBR-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.96
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 90956270) is ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(c2cc(Cl)nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)C1CC.

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

The InChIKey is GKPYZFYEMDUXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF9N4O2/c1-3-19-24(39)23(17-11-14(26(30,31)32)5-6-20(17)42(19)25(43)44-4-2)18-12-21(29)41-22(40-18)9-13-7-15(27(33,34)35)10-16(8-13)28(36,37)38/h5-8,10-12,19,23-24H,3-4,9,39H2,1-2H3.

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

ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 654.96 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 90956270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).