methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate

C20H19F3N2O4 — CID 71798711

IUPACmethyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-28-19(27)14-4-2-13(3-5-14)18(26)25-10-8-16(9-11-25)29-17-7-6-15(12-24-17)20(21,22)23/h2-7,12,16H,8-11H2,1H3
InChIKeyBPSIFBOWAGTZDY-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.57
Rot. Bonds4

About methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate

methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate (PubChem CID 71798711) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate
PubChem CID71798711
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Namemethyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-28-19(27)14-4-2-13(3-5-14)18(26)25-10-8-16(9-11-25)29-17-7-6-15(12-24-17)20(21,22)23/h2-7,12,16H,8-11H2,1H3
InChIKeyBPSIFBOWAGTZDY-UHFFFAOYSA-N
XLogP3.57
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate (CID 71798711) is methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?
The InChIKey is BPSIFBOWAGTZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-28-19(27)14-4-2-13(3-5-14)18(26)25-10-8-16(9-11-25)29-17-7-6-15(12-24-17)20(21,22)23/h2-7,12,16H,8-11H2,1H3.
What are the key properties of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate has a molecular weight of 408.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 71798711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).