3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one

C21H29F3N2O2 — CID 122688805

IUPAC3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccccc3C(F)(F)F)CC2)OC1=O
InChIInChI=1S/C21H29F3N2O2/c1-3-20(4-2)15-16(28-19(20)27)9-10-25-11-13-26(14-12-25)18-8-6-5-7-17(18)21(22,23)24/h5-8,16H,3-4,9-15H2,1-2H3
InChIKeyACUWIDYFWBIMGW-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.34
Rot. Bonds6

About 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one

3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one (PubChem CID 122688805) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
PubChem CID122688805
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccccc3C(F)(F)F)CC2)OC1=O
InChIInChI=1S/C21H29F3N2O2/c1-3-20(4-2)15-16(28-19(20)27)9-10-25-11-13-26(14-12-25)18-8-6-5-7-17(18)21(22,23)24/h5-8,16H,3-4,9-15H2,1-2H3
InChIKeyACUWIDYFWBIMGW-UHFFFAOYSA-N
XLogP4.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611
3,3-diethyl-5-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]oxolan-2-one;dihydrochloride
CID 118659715
(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
CID 140837645
3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
CID 162368702
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327864
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
3,3-dimethyl-5-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 118947329
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
CID 140837655
(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837591
(3S)-3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837613
3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 146252594

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one (CID 122688805) is 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCN(c3ccccc3C(F)(F)F)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
The InChIKey is ACUWIDYFWBIMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-3-20(4-2)15-16(28-19(20)27)9-10-25-11-13-26(14-12-25)18-8-6-5-7-17(18)21(22,23)24/h5-8,16H,3-4,9-15H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one has a molecular weight of 398.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 122688805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).