2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone

C17H15F6N3O — CID 130388018

IUPAC2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(c2ccnn2-c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H15F6N3O/c18-16(19,20)12-1-3-13(4-2-12)26-14(5-8-24-26)11-6-9-25(10-7-11)15(27)17(21,22)23/h1-5,8,11H,6-7,9-10H2
InChIKeyDWSXLNHMAWULHN-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.16
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 130388018) has the molecular formula C17H15F6N3O and a molecular weight of 391.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone
PubChem CID130388018
Molecular FormulaC17H15F6N3O
Molecular Weight391.32 g/mol
Exact Mass391.11
IUPAC Name2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(c2ccnn2-c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H15F6N3O/c18-16(19,20)12-1-3-13(4-2-12)26-14(5-8-24-26)11-6-9-25(10-7-11)15(27)17(21,22)23/h1-5,8,11H,6-7,9-10H2
InChIKeyDWSXLNHMAWULHN-UHFFFAOYSA-N
XLogP4.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone (CID 130388018) is 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone is O=C(N1CCC(c2ccnn2-c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is DWSXLNHMAWULHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O/c18-16(19,20)12-1-3-13(4-2-12)26-14(5-8-24-26)11-6-9-25(10-7-11)15(27)17(21,22)23/h1-5,8,11H,6-7,9-10H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 391.32 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 130388018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).