6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one

C22H31F2NO2 — CID 153255107

IUPAC6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CCCN1CCC(CCC(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H31F2NO2/c1-22(2,3)21(27)5-4-10-25-11-8-16(9-12-25)6-7-20(26)17-13-18(23)15-19(24)14-17/h13-16H,4-12H2,1-3H3
InChIKeyWUCNPGYBLLHZOO-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.04
Rot. Bonds8

About 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one

6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one (PubChem CID 153255107) has the molecular formula C22H31F2NO2 and a molecular weight of 379.49 g/mol. Its IUPAC name is 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one
PubChem CID153255107
Molecular FormulaC22H31F2NO2
Molecular Weight379.49 g/mol
Exact Mass379.23
IUPAC Name6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CCCN1CCC(CCC(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H31F2NO2/c1-22(2,3)21(27)5-4-10-25-11-8-16(9-12-25)6-7-20(26)17-13-18(23)15-19(24)14-17/h13-16H,4-12H2,1-3H3
InChIKeyWUCNPGYBLLHZOO-UHFFFAOYSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one
CID 158051239
3-(4-ethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 62643546
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-(3-fluorophenyl)-3-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 63972803
1-(4-tert-butylphenyl)-3-(1-methylpiperidin-4-yl)propan-1-one
CID 147617765
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one
CID 10411961
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62614251

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one?
The IUPAC name of 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one (CID 153255107) is 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one.
What is the SMILES notation for 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one?
The canonical SMILES for 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one is CC(C)(C)C(=O)CCCN1CCC(CCC(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one?
The InChIKey is WUCNPGYBLLHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO2/c1-22(2,3)21(27)5-4-10-25-11-8-16(9-12-25)6-7-20(26)17-13-18(23)15-19(24)14-17/h13-16H,4-12H2,1-3H3.
What are the key properties of 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one?
6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one has a molecular weight of 379.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one is sourced from PubChem (CID 153255107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).