ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate

C34H37F9N4O3 — CID 86626788

About ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate

ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate (PubChem CID 86626788) has the molecular formula C34H37F9N4O3 and a molecular weight of 720.68 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
• PubChem CID: 86626788
• Molecular Formula: C34H37F9N4O3
• Molecular Weight: 720.68 g/mol
• Exact Mass: 720.27
• IUPAC Name: ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1CCC(CN(CC)c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC1
• InChI: InChI=1S/C34H37F9N4O3/c1-3-46(18-22-7-5-21(6-8-22)13-30(49)50-4-2)29-10-9-25(32(35,36)37)14-24(29)20-47(31-44-16-28(48)17-45-31)19-23-11-26(33(38,39)40)15-27(12-23)34(41,42)43/h9-12,14-17,21-22,48H,3-8,13,18-20H2,1-2H3
• InChIKey: IXPWZZDDBOZJKM-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.68
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate (CID 86626788) is ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(CN(CC)c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC1.

What is the InChIKey of ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?

The InChIKey is IXPWZZDDBOZJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F9N4O3/c1-3-46(18-22-7-5-21(6-8-22)13-30(49)50-4-2)29-10-9-25(32(35,36)37)14-24(29)20-47(31-44-16-28(48)17-45-31)19-23-11-26(33(38,39)40)15-27(12-23)34(41,42)43/h9-12,14-17,21-22,48H,3-8,13,18-20H2,1-2H3.

What are the key properties of ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?

ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate has a molecular weight of 720.68 g/mol, XLogP of 9.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 86626788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).