1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

C18H24F2N2O3S — CID 126900028

IUPAC1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)CC1CC(=O)N(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C18H24F2N2O3S/c1-26(24,25)12-14-8-18(23)22(11-14)17-2-4-21(5-3-17)10-13-6-15(19)9-16(20)7-13/h6-7,9,14,17H,2-5,8,10-12H2,1H3
InChIKeyPPLIUOGLYKQFKO-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.82
Rot. Bonds5

About 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (PubChem CID 126900028) has the molecular formula C18H24F2N2O3S and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
PubChem CID126900028
Molecular FormulaC18H24F2N2O3S
Molecular Weight386.46 g/mol
Exact Mass386.15
IUPAC Name1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)CC1CC(=O)N(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C18H24F2N2O3S/c1-26(24,25)12-14-8-18(23)22(11-14)17-2-4-21(5-3-17)10-13-6-15(19)9-16(20)7-13/h6-7,9,14,17H,2-5,8,10-12H2,1H3
InChIKeyPPLIUOGLYKQFKO-UHFFFAOYSA-N
XLogP1.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
CID 126899960
1-[1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
CID 126900033
1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
CID 126900004
1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712027
1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669798
[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673026
4-(bromomethyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-2-one
CID 168503801
[5-oxo-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168681810
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methanamine
CID 67492267
[1-[(3R)-1-benzylpiperidin-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680507
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(4-fluorophenyl)methanesulfonamide
CID 131900553

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (CID 126900028) is 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is CS(=O)(=O)CC1CC(=O)N(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1.
What is the InChIKey of 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The InChIKey is PPLIUOGLYKQFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O3S/c1-26(24,25)12-14-8-18(23)22(11-14)17-2-4-21(5-3-17)10-13-6-15(19)9-16(20)7-13/h6-7,9,14,17H,2-5,8,10-12H2,1H3.
What are the key properties of 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one has a molecular weight of 386.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 126900028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).