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

C₃₆H₃₅F₉N₄O₃ — CID 142759714

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

Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 142759714) has the molecular formula C₃₆H₃₅F₉N₄O₃ and a molecular weight of 742.68 g/mol. Its IUPAC name is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 142759714
• Molecular Formula: C₃₆H₃₅F₉N₄O₃
• Molecular Weight: 742.68 g/mol
• Exact Mass: 742.26
• IUPAC Name: ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-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)ccc2NCCCc2ccccc2)nc1
• InChI: InChI=1S/C36H35F9N4O3/c1-2-51-32(50)11-7-15-52-30-20-47-33(48-21-30)49(22-25-16-28(35(40,41)42)19-29(17-25)36(43,44)45)23-26-18-27(34(37,38)39)12-13-31(26)46-14-6-10-24-8-4-3-5-9-24/h3-5,8-9,12-13,16-21,46H,2,6-7,10-11,14-15,22-23H2,1H3
• InChIKey: PPNKVSUXZJWUOR-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.68
LogP ≤ 5	9.51
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 Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 142759714) is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-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-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-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)ccc2NCCCc2ccccc2)nc1.

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

The InChIKey is PPNKVSUXZJWUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F9N4O3/c1-2-51-32(50)11-7-15-52-30-20-47-33(48-21-30)49(22-25-16-28(35(40,41)42)19-29(17-25)36(43,44)45)23-26-18-27(34(37,38)39)12-13-31(26)46-14-6-10-24-8-4-3-5-9-24/h3-5,8-9,12-13,16-21,46H,2,6-7,10-11,14-15,22-23H2,1H3.

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

Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 742.68 g/mol, XLogP of 9.51, 16 rotatable bonds, 1 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-(3-phenylpropylamino)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 142759714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142759714 — identifiers, structure, computed properties (public domain)

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