3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one

C22H23F3N2O2 — CID 118207406

IUPAC3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1F
InChIInChI=1S/C22H23F3N2O2/c1-14-2-5-16(12-19(14)23)27-11-9-20(21(27)29)26-10-8-18(22(24,25)13-26)15-3-6-17(28)7-4-15/h2-7,12,18,20,28H,8-11,13H2,1H3
InChIKeyRUJFBNIDDSNLJQ-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.07
Rot. Bonds3

About 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one

3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (PubChem CID 118207406) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
PubChem CID118207406
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1F
InChIInChI=1S/C22H23F3N2O2/c1-14-2-5-16(12-19(14)23)27-11-9-20(21(27)29)26-10-8-18(22(24,25)13-26)15-3-6-17(28)7-4-15/h2-7,12,18,20,28H,8-11,13H2,1H3
InChIKeyRUJFBNIDDSNLJQ-UHFFFAOYSA-N
XLogP4.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (CID 118207406) is 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CCC(N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1F.
What is the InChIKey of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is RUJFBNIDDSNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-14-2-5-16(12-19(14)23)27-11-9-20(21(27)29)26-10-8-18(22(24,25)13-26)15-3-6-17(28)7-4-15/h2-7,12,18,20,28H,8-11,13H2,1H3.
What are the key properties of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 404.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 118207406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).