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

C21H28F2N2O2 — CID 45237321

IUPAC1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
SMILESO=C1CCCCN1CCC(=O)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-9-8-17(19(23)14-18)7-6-16-4-3-12-25(15-16)21(27)10-13-24-11-2-1-5-20(24)26/h8-9,14,16H,1-7,10-13,15H2
InChIKeyLLMRZNDLOWPRHQ-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.54
Rot. Bonds6

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

1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one (PubChem CID 45237321) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
PubChem CID45237321
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
SMILESO=C1CCCCN1CCC(=O)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-9-8-17(19(23)14-18)7-6-16-4-3-12-25(15-16)21(27)10-13-24-11-2-1-5-20(24)26/h8-9,14,16H,1-7,10-13,15H2
InChIKeyLLMRZNDLOWPRHQ-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 45241851
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
1-[2-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 45237931
1-[2-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 26327850
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368
3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
CID 97136529
3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 56906622
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one?
The IUPAC name of 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one (CID 45237321) is 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one?
The canonical SMILES for 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one is O=C1CCCCN1CCC(=O)N1CCCC(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one?
The InChIKey is LLMRZNDLOWPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c22-18-9-8-17(19(23)14-18)7-6-16-4-3-12-25(15-16)21(27)10-13-24-11-2-1-5-20(24)26/h8-9,14,16H,1-7,10-13,15H2.
What are the key properties of 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one?
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one has a molecular weight of 378.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one is sourced from PubChem (CID 45237321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).