3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

C23H29F2N5O3S — CID 123652664

IUPAC3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCCc1cnc(N2CCC(N3CCCC(Nc4c(F)cc(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C23H29F2N5O3S/c1-3-15-13-26-23(27-14-15)29-9-6-16(7-10-29)30-8-4-5-20(22(30)31)28-21-18(24)11-17(12-19(21)25)34(2,32)33/h11-14,16,20,28H,3-10H2,1-2H3
InChIKeyVJGKGOHGUDWPDU-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.79
Rot. Bonds6

About 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (PubChem CID 123652664) has the molecular formula C23H29F2N5O3S and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
PubChem CID123652664
Molecular FormulaC23H29F2N5O3S
Molecular Weight493.58 g/mol
Exact Mass493.20
IUPAC Name3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCCc1cnc(N2CCC(N3CCCC(Nc4c(F)cc(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C23H29F2N5O3S/c1-3-15-13-26-23(27-14-15)29-9-6-16(7-10-29)30-8-4-5-20(22(30)31)28-21-18(24)11-17(12-19(21)25)34(2,32)33/h11-14,16,20,28H,3-10H2,1-2H3
InChIKeyVJGKGOHGUDWPDU-UHFFFAOYSA-N
XLogP2.79
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54670243
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344
(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)piperidin-2-one
CID 67470730
(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
(3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670525
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
CID 54670343
1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 77426616
1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one
CID 123913416
(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 157349251
3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
CID 67470544
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54671365
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 159400655

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The IUPAC name of 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (CID 123652664) is 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The canonical SMILES for 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is CCc1cnc(N2CCC(N3CCCC(Nc4c(F)cc(S(C)(=O)=O)cc4F)C3=O)CC2)nc1.
What is the InChIKey of 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The InChIKey is VJGKGOHGUDWPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O3S/c1-3-15-13-26-23(27-14-15)29-9-6-16(7-10-29)30-8-4-5-20(22(30)31)28-21-18(24)11-17(12-19(21)25)34(2,32)33/h11-14,16,20,28H,3-10H2,1-2H3.
What are the key properties of 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one has a molecular weight of 493.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 123652664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).