4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid

C20H19F3N2O4 — CID 66875745

IUPAC4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2cccc(Oc3ccc(OCC(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C20H19F3N2O4/c21-20(22,23)13-28-17-4-5-18(24-12-17)29-16-3-1-2-15(11-16)10-14-6-8-25(9-7-14)19(26)27/h1-5,10-12H,6-9,13H2,(H,26,27)
InChIKeyKGUXDQLLELBPOH-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.97
Rot. Bonds5

About 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid

4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid (PubChem CID 66875745) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid
PubChem CID66875745
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2cccc(Oc3ccc(OCC(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C20H19F3N2O4/c21-20(22,23)13-28-17-4-5-18(24-12-17)29-16-3-1-2-15(11-16)10-14-6-8-25(9-7-14)19(26)27/h1-5,10-12H,6-9,13H2,(H,26,27)
InChIKeyKGUXDQLLELBPOH-UHFFFAOYSA-N
XLogP4.97
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid (CID 66875745) is 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid is O=C(O)N1CCC(=Cc2cccc(Oc3ccc(OCC(F)(F)F)cn3)c2)CC1.
What is the InChIKey of 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid?
The InChIKey is KGUXDQLLELBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c21-20(22,23)13-28-17-4-5-18(24-12-17)29-16-3-1-2-15(11-16)10-14-6-8-25(9-7-14)19(26)27/h1-5,10-12H,6-9,13H2,(H,26,27).
What are the key properties of 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid?
4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid has a molecular weight of 408.38 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 66875745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).