(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

C21H25F3N4O4S — CID 160916154

IUPAC(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESCC(F)(F)c1nc(N2CCC(N3CC[C@H](Cc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)no1
InChIInChI=1S/C21H25F3N4O4S/c1-21(23,24)19-25-20(26-32-19)27-8-6-15(7-9-27)28-10-5-14(18(28)29)11-13-3-4-16(12-17(13)22)33(2,30)31/h3-4,12,14-15H,5-11H2,1-2H3/t14-/m1/s1
InChIKeySRKSMMNJBBWEHW-CQSZACIVSA-N
MW486.52 g/mol
LogP2.78
Rot. Bonds6

About (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (PubChem CID 160916154) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
PubChem CID160916154
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESCC(F)(F)c1nc(N2CCC(N3CC[C@H](Cc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)no1
InChIInChI=1S/C21H25F3N4O4S/c1-21(23,24)19-25-20(26-32-19)27-8-6-15(7-9-27)28-10-5-14(18(28)29)11-13-3-4-16(12-17(13)22)33(2,30)31/h3-4,12,14-15H,5-11H2,1-2H3/t14-/m1/s1
InChIKeySRKSMMNJBBWEHW-CQSZACIVSA-N
XLogP2.78
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (CID 160916154) is (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is CC(F)(F)c1nc(N2CCC(N3CC[C@H](Cc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)no1.
What is the InChIKey of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is SRKSMMNJBBWEHW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F3N4O4S/c1-21(23,24)19-25-20(26-32-19)27-8-6-15(7-9-27)28-10-5-14(18(28)29)11-13-3-4-16(12-17(13)22)33(2,30)31/h3-4,12,14-15H,5-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 486.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 160916154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).