tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

C42H48F6N3O8P — CID 86623906

IUPACtert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCCOP(=O)(Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.CCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H29F3N2O4.C17H19F3NO4P/c1-5-32-20-13-18(12-17-8-10-30(11-9-17)23(31)34-24(2,3)4)14-21(15-20)33-22-7-6-19(16-29-22)25(26,27)28;1-3-23-26(22,24-4-2)12-13-6-5-7-15(10-13)25-16-9-8-14(11-21-16)17(18,19)20/h6-7,12-16H,5,8-11H2,1-4H3;5-11H,3-4,12H2,1-2H3
InChIKeyQYCZFFPXUBRBLN-UHFFFAOYSA-N
MW867.82 g/mol
LogP12.36
Rot. Bonds13

About tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 86623906) has the molecular formula C42H48F6N3O8P and a molecular weight of 867.82 g/mol. Its IUPAC name is tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nametert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID86623906
Molecular FormulaC42H48F6N3O8P
Molecular Weight867.82 g/mol
Exact Mass867.31
IUPAC Nametert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCCOP(=O)(Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.CCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H29F3N2O4.C17H19F3NO4P/c1-5-32-20-13-18(12-17-8-10-30(11-9-17)23(31)34-24(2,3)4)14-21(15-20)33-22-7-6-19(16-29-22)25(26,27)28;1-3-23-26(22,24-4-2)12-13-6-5-7-15(10-13)25-16-9-8-14(11-21-16)17(18,19)20/h6-7,12-16H,5,8-11H2,1-4H3;5-11H,3-4,12H2,1-2H3
InChIKeyQYCZFFPXUBRBLN-UHFFFAOYSA-N
XLogP12.36
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.82
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine (CID 86623906) is tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine is CCOP(=O)(Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.CCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is QYCZFFPXUBRBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4.C17H19F3NO4P/c1-5-32-20-13-18(12-17-8-10-30(11-9-17)23(31)34-24(2,3)4)14-21(15-20)33-22-7-6-19(16-29-22)25(26,27)28;1-3-23-26(22,24-4-2)12-13-6-5-7-15(10-13)25-16-9-8-14(11-21-16)17(18,19)20/h6-7,12-16H,5,8-11H2,1-4H3;5-11H,3-4,12H2,1-2H3.
What are the key properties of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 867.82 g/mol, XLogP of 12.36, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 86623906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).