1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one

C22H18Cl2F2N2O3 — CID 91132393

IUPAC1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
SMILESO=C1CCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(-n2c(O)ccc2O)cc1Cl
InChIInChI=1S/C22H18Cl2F2N2O3/c23-16-9-15(28-20(30)5-6-21(28)31)10-17(24)22(16)27-11-12(1-4-19(27)29)7-13-2-3-14(25)8-18(13)26/h2-3,5-6,8-10,12,30-31H,1,4,7,11H2
InChIKeyMBWNSZYKRUAELU-UHFFFAOYSA-N
MW467.30 g/mol
LogP5.46
Rot. Bonds4

About 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one

1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one (PubChem CID 91132393) has the molecular formula C22H18Cl2F2N2O3 and a molecular weight of 467.30 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
PubChem CID91132393
Molecular FormulaC22H18Cl2F2N2O3
Molecular Weight467.30 g/mol
Exact Mass466.07
IUPAC Name1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
SMILESO=C1CCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(-n2c(O)ccc2O)cc1Cl
InChIInChI=1S/C22H18Cl2F2N2O3/c23-16-9-15(28-20(30)5-6-21(28)31)10-17(24)22(16)27-11-12(1-4-19(27)29)7-13-2-3-14(25)8-18(13)26/h2-3,5-6,8-10,12,30-31H,1,4,7,11H2
InChIKeyMBWNSZYKRUAELU-UHFFFAOYSA-N
XLogP5.46
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid
CID 23022250
3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea
CID 10288457
N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-4-hydroxybutanamide
CID 10288669
5-[(2,4-difluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)piperidin-2-one
CID 142244835
5-[(2,4-difluorophenyl)methyl]-1-(2,6-dimethylphenyl)piperidin-2-one
CID 10172049
2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-N-(2-hydroxyethyl)acetamide
CID 23022188
N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]acetamide
CID 23022193
ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate
CID 23022253
1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one
CID 10195140
ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate
CID 23022234
1-(2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-4-methylpiperazin-2-one
CID 23022275
5-benzyl-1-(2,6-dichlorophenyl)piperidin-2-one
CID 10308723

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The IUPAC name of 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one (CID 91132393) is 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The canonical SMILES for 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one is O=C1CCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(-n2c(O)ccc2O)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The InChIKey is MBWNSZYKRUAELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F2N2O3/c23-16-9-15(28-20(30)5-6-21(28)31)10-17(24)22(16)27-11-12(1-4-19(27)29)7-13-2-3-14(25)8-18(13)26/h2-3,5-6,8-10,12,30-31H,1,4,7,11H2.
What are the key properties of 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one has a molecular weight of 467.30 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 91132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).