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

C20H23F3N4O4S — CID 160824445

IUPAC(3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(C[C@H]2CCN(C3CCN(c4noc(C(F)F)n4)CC3)C2=O)c(F)c1
InChIInChI=1S/C20H23F3N4O4S/c1-32(29,30)15-3-2-12(16(21)11-15)10-13-4-9-27(19(13)28)14-5-7-26(8-6-14)20-24-18(17(22)23)31-25-20/h2-3,11,13-14,17H,4-10H2,1H3/t13-/m1/s1
InChIKeySFYZJOOIDLDPFX-CYBMUJFWSA-N
MW472.49 g/mol
LogP2.61
Rot. Bonds6

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

(3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (PubChem CID 160824445) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is (3S)-1-[1-[5-(difluoromethyl)-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-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
PubChem CID160824445
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name(3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(C[C@H]2CCN(C3CCN(c4noc(C(F)F)n4)CC3)C2=O)c(F)c1
InChIInChI=1S/C20H23F3N4O4S/c1-32(29,30)15-3-2-12(16(21)11-15)10-13-4-9-27(19(13)28)14-5-7-26(8-6-14)20-24-18(17(22)23)31-25-20/h2-3,11,13-14,17H,4-10H2,1H3/t13-/m1/s1
InChIKeySFYZJOOIDLDPFX-CYBMUJFWSA-N
XLogP2.61
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 159400655
(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]piperidin-2-one
CID 160656139
1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine
CID 123665762
(3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 158454164
(3R)-3-[(4-cyclopropylsulfonyl-2-fluorophenyl)methyl]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 146925053
(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 157445375
(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one
CID 56941649
(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]pyrrolidin-2-one
CID 56942669
3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388879
(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 157349251
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[5-(difluoromethyl)-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-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (CID 160824445) is (3S)-1-[1-[5-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(C[C@H]2CCN(C3CCN(c4noc(C(F)F)n4)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is SFYZJOOIDLDPFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-32(29,30)15-3-2-12(16(21)11-15)10-13-4-9-27(19(13)28)14-5-7-26(8-6-14)20-24-18(17(22)23)31-25-20/h2-3,11,13-14,17H,4-10H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
(3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 472.49 g/mol, XLogP of 2.61, 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-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 160824445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).