methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate

C18H17F3N2O3 — CID 45105931

IUPACmethyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1c(F)c(F)nc(N2CCCCC2)c1F
InChIInChI=1S/C18H17F3N2O3/c1-25-18(24)11-7-3-4-8-12(11)26-15-13(19)16(21)22-17(14(15)20)23-9-5-2-6-10-23/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyKPYPWNUGKHMMFH-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.07
Rot. Bonds4

About methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate

methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate (PubChem CID 45105931) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate
PubChem CID45105931
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1c(F)c(F)nc(N2CCCCC2)c1F
InChIInChI=1S/C18H17F3N2O3/c1-25-18(24)11-7-3-4-8-12(11)26-15-13(19)16(21)22-17(14(15)20)23-9-5-2-6-10-23/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyKPYPWNUGKHMMFH-UHFFFAOYSA-N
XLogP4.07
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate?
The IUPAC name of methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate (CID 45105931) is methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate.
What is the SMILES notation for methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate?
The canonical SMILES for methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate is COC(=O)c1ccccc1Oc1c(F)c(F)nc(N2CCCCC2)c1F.
What is the InChIKey of methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate?
The InChIKey is KPYPWNUGKHMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-25-18(24)11-7-3-4-8-12(11)26-15-13(19)16(21)22-17(14(15)20)23-9-5-2-6-10-23/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate?
methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate has a molecular weight of 366.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3,5-trifluoro-6-piperidin-1-yl-4-pyridinyl)oxy]benzoate is sourced from PubChem (CID 45105931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).