4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one

C19H23F3N4O2 — CID 10222362

IUPAC4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN(CCOc2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)7-5-18(27)26-11-9-25(10-12-26)13-14-28-16-3-1-15(2-4-16)17-6-8-23-24-17/h1-4,6,8H,5,7,9-14H2,(H,23,24)
InChIKeySXSIELAELQCXBI-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.94
Rot. Bonds7

About 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one (PubChem CID 10222362) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one
PubChem CID10222362
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN(CCOc2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)7-5-18(27)26-11-9-25(10-12-26)13-14-28-16-3-1-15(2-4-16)17-6-8-23-24-17/h1-4,6,8H,5,7,9-14H2,(H,23,24)
InChIKeySXSIELAELQCXBI-UHFFFAOYSA-N
XLogP2.94
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one (CID 10222362) is 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCN(CCOc2ccc(-c3ccn[nH]3)cc2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one?
The InChIKey is SXSIELAELQCXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c20-19(21,22)7-5-18(27)26-11-9-25(10-12-26)13-14-28-16-3-1-15(2-4-16)17-6-8-23-24-17/h1-4,6,8H,5,7,9-14H2,(H,23,24).
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one has a molecular weight of 396.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 10222362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).