ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

C38H40F6N3O8P — CID 87187356

IUPACethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=Cc2cc(OCC)cc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.CCOP(=O)(O)Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H25F3N2O4.C15H15F3NO4P/c1-3-30-19-12-17(11-16-7-9-28(10-8-16)22(29)31-4-2)13-20(14-19)32-21-6-5-18(15-27-21)23(24,25)26;1-2-22-24(20,21)10-11-4-3-5-13(8-11)23-14-7-6-12(9-19-14)15(16,17)18/h5-6,11-15H,3-4,7-10H2,1-2H3;3-9H,2,10H2,1H3,(H,20,21)
InChIKeyXXVDBQABDJXZMR-UHFFFAOYSA-N
MW811.71 g/mol
LogP10.54
Rot. Bonds12

About ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 87187356) has the molecular formula C38H40F6N3O8P and a molecular weight of 811.71 g/mol. Its IUPAC name is ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID87187356
Molecular FormulaC38H40F6N3O8P
Molecular Weight811.71 g/mol
Exact Mass811.25
IUPAC Nameethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=Cc2cc(OCC)cc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.CCOP(=O)(O)Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H25F3N2O4.C15H15F3NO4P/c1-3-30-19-12-17(11-16-7-9-28(10-8-16)22(29)31-4-2)13-20(14-19)32-21-6-5-18(15-27-21)23(24,25)26;1-2-22-24(20,21)10-11-4-3-5-13(8-11)23-14-7-6-12(9-19-14)15(16,17)18/h5-6,11-15H,3-4,7-10H2,1-2H3;3-9H,2,10H2,1H3,(H,20,21)
InChIKeyXXVDBQABDJXZMR-UHFFFAOYSA-N
XLogP10.54
TPSA129.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.71
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (CID 87187356) is ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=Cc2cc(OCC)cc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.CCOP(=O)(O)Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is XXVDBQABDJXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4.C15H15F3NO4P/c1-3-30-19-12-17(11-16-7-9-28(10-8-16)22(29)31-4-2)13-20(14-19)32-21-6-5-18(15-27-21)23(24,25)26;1-2-22-24(20,21)10-11-4-3-5-13(8-11)23-14-7-6-12(9-19-14)15(16,17)18/h5-6,11-15H,3-4,7-10H2,1-2H3;3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 811.71 g/mol, XLogP of 10.54, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]phosphinic acid;ethyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 87187356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).