3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C21H28F3N3O2 — CID 86272898

IUPAC3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC12CCCCC2
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)16-4-5-18(25-15-16)27-12-10-26(11-13-27)9-6-17-14-20(19(28)29-17)7-2-1-3-8-20/h4-5,15,17H,1-3,6-14H2
InChIKeyDSIUZPXAENMLMT-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.88
Rot. Bonds4

About 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 86272898) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID86272898
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC12CCCCC2
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)16-4-5-18(25-15-16)27-12-10-26(11-13-27)9-6-17-14-20(19(28)29-17)7-2-1-3-8-20/h4-5,15,17H,1-3,6-14H2
InChIKeyDSIUZPXAENMLMT-UHFFFAOYSA-N
XLogP3.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 86272898) is 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC12CCCCC2.
What is the InChIKey of 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is DSIUZPXAENMLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c22-21(23,24)16-4-5-18(25-15-16)27-12-10-26(11-13-27)9-6-17-14-20(19(28)29-17)7-2-1-3-8-20/h4-5,15,17H,1-3,6-14H2.
What are the key properties of 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 411.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 86272898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).