ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

C34H30F9N3O4 — CID 86626824

About ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 86626824) has the molecular formula C34H30F9N3O4 and a molecular weight of 715.61 g/mol. Its IUPAC name is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 86626824
• Molecular Formula: C34H30F9N3O4
• Molecular Weight: 715.61 g/mol
• Exact Mass: 715.21
• IUPAC Name: ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: CCOC(=O)CCCOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1
• InChI: InChI=1S/C34H30F9N3O4/c1-2-48-30(47)9-6-12-49-28-17-44-31(45-18-28)46(19-23-13-26(33(38,39)40)16-27(14-23)34(41,42)43)20-24-15-25(32(35,36)37)10-11-29(24)50-21-22-7-4-3-5-8-22/h3-5,7-8,10-11,13-18H,2,6,9,12,19-21H2,1H3
• InChIKey: AVGUOJQBOQYMDI-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.61
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
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 ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 86626824) is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

What is the SMILES notation for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is CCOC(=O)CCCOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1.

What is the InChIKey of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is AVGUOJQBOQYMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F9N3O4/c1-2-48-30(47)9-6-12-49-28-17-44-31(45-18-28)46(19-23-13-26(33(38,39)40)16-27(14-23)34(41,42)43)20-24-15-25(32(35,36)37)10-11-29(24)50-21-22-7-4-3-5-8-22/h3-5,7-8,10-11,13-18H,2,6,9,12,19-21H2,1H3.

What are the key properties of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 715.61 g/mol, XLogP of 9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 86626824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).