[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate

C25H21F3N2O4 — CID 23636023

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate
SMILESO=C(c1ccccc1)C1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C25H21F3N2O4/c26-25(27,28)19-6-11-22(29-16-19)33-20-7-9-21(10-8-20)34-24(32)30-14-12-18(13-15-30)23(31)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2
InChIKeyDDFRLGVWGVFCBF-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.99
Rot. Bonds5

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate (PubChem CID 23636023) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate
PubChem CID23636023
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate
SMILESO=C(c1ccccc1)C1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C25H21F3N2O4/c26-25(27,28)19-6-11-22(29-16-19)33-20-7-9-21(10-8-20)34-24(32)30-14-12-18(13-15-30)23(31)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2
InChIKeyDDFRLGVWGVFCBF-UHFFFAOYSA-N
XLogP5.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate (CID 23636023) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate is O=C(c1ccccc1)C1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate?
The InChIKey is DDFRLGVWGVFCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c26-25(27,28)19-6-11-22(29-16-19)33-20-7-9-21(10-8-20)34-24(32)30-14-12-18(13-15-30)23(31)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-benzoylpiperidine-1-carboxylate is sourced from PubChem (CID 23636023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).