1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

C21H28F2N2O2 — CID 45241851

IUPAC1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-10-9-16(14-19(18)23)7-8-17-4-1-13-25(15-17)21(27)6-3-12-24-11-2-5-20(24)26/h9-10,14,17H,1-8,11-13,15H2
InChIKeyCUNMPZDDRHWEOK-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.54
Rot. Bonds7

About 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (PubChem CID 45241851) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
PubChem CID45241851
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-10-9-16(14-19(18)23)7-8-17-4-1-13-25(15-17)21(27)6-3-12-24-11-2-5-20(24)26/h9-10,14,17H,1-8,11-13,15H2
InChIKeyCUNMPZDDRHWEOK-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 26328870
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922
1-[2-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 26327850
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[2-oxo-2-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 25477580
1-[2-oxo-2-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 42216671
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (CID 45241851) is 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is O=C1CCCN1CCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The InChIKey is CUNMPZDDRHWEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c22-18-10-9-16(14-19(18)23)7-8-17-4-1-13-25(15-17)21(27)6-3-12-24-11-2-5-20(24)26/h9-10,14,17H,1-8,11-13,15H2.
What are the key properties of 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one has a molecular weight of 378.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 45241851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).