3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C22H29F3N2O2 — CID 86272661

IUPAC3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)CC12CCCCC2
InChIInChI=1S/C22H29F3N2O2/c23-22(24,25)17-4-6-18(7-5-17)27-14-12-26(13-15-27)11-8-19-16-21(20(28)29-19)9-2-1-3-10-21/h4-7,19H,1-3,8-16H2
InChIKeyKRWPNAOIHZLZMP-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.48
Rot. Bonds4

About 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 86272661) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID86272661
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)CC12CCCCC2
InChIInChI=1S/C22H29F3N2O2/c23-22(24,25)17-4-6-18(7-5-17)27-14-12-26(13-15-27)11-8-19-16-21(20(28)29-19)9-2-1-3-10-21/h4-7,19H,1-3,8-16H2
InChIKeyKRWPNAOIHZLZMP-UHFFFAOYSA-N
XLogP4.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 86272661) is 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)CC12CCCCC2.
What is the InChIKey of 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is KRWPNAOIHZLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c23-22(24,25)17-4-6-18(7-5-17)27-14-12-26(13-15-27)11-8-19-16-21(20(28)29-19)9-2-1-3-10-21/h4-7,19H,1-3,8-16H2.
What are the key properties of 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 410.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 86272661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).