1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one

C19H20F6N4O2 — CID 59356411

IUPAC1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F6N4O2/c1-2-3-16(30)29-17(10-14(27-29)19(23,24)25)31-13-6-8-28(9-7-13)15-5-4-12(11-26-15)18(20,21)22/h4-5,10-11,13H,2-3,6-9H2,1H3
InChIKeyGLFCWJQUIMVPTC-UHFFFAOYSA-N
MW450.38 g/mol
LogP4.80
Rot. Bonds5

About 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one

1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one (PubChem CID 59356411) has the molecular formula C19H20F6N4O2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one
PubChem CID59356411
Molecular FormulaC19H20F6N4O2
Molecular Weight450.38 g/mol
Exact Mass450.15
IUPAC Name1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F6N4O2/c1-2-3-16(30)29-17(10-14(27-29)19(23,24)25)31-13-6-8-28(9-7-13)15-5-4-12(11-26-15)18(20,21)22/h4-5,10-11,13H,2-3,6-9H2,1H3
InChIKeyGLFCWJQUIMVPTC-UHFFFAOYSA-N
XLogP4.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one (CID 59356411) is 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one is CCCC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one?
The InChIKey is GLFCWJQUIMVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N4O2/c1-2-3-16(30)29-17(10-14(27-29)19(23,24)25)31-13-6-8-28(9-7-13)15-5-4-12(11-26-15)18(20,21)22/h4-5,10-11,13H,2-3,6-9H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one?
1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one has a molecular weight of 450.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one is sourced from PubChem (CID 59356411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).