[4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H16F5N5O2 — CID 90286502

IUPAC[4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C20H16F5N5O2/c21-19(22)7-10-29(12-16(19)32-17-6-5-13(11-26-17)20(23,24)25)18(31)14-3-1-2-4-15(14)30-27-8-9-28-30/h1-6,8-9,11,16H,7,10,12H2
InChIKeySTOAHUPMLALESQ-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.61
Rot. Bonds4

About [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90286502) has the molecular formula C20H16F5N5O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90286502
Molecular FormulaC20H16F5N5O2
Molecular Weight453.37 g/mol
Exact Mass453.12
IUPAC Name[4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C20H16F5N5O2/c21-19(22)7-10-29(12-16(19)32-17-6-5-13(11-26-17)20(23,24)25)18(31)14-3-1-2-4-15(14)30-27-8-9-28-30/h1-6,8-9,11,16H,7,10,12H2
InChIKeySTOAHUPMLALESQ-UHFFFAOYSA-N
XLogP3.61
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90286502) is [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is STOAHUPMLALESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O2/c21-19(22)7-10-29(12-16(19)32-17-6-5-13(11-26-17)20(23,24)25)18(31)14-3-1-2-4-15(14)30-27-8-9-28-30/h1-6,8-9,11,16H,7,10,12H2.
What are the key properties of [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 453.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90286502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).