3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C23H23F5N2O2 — CID 118207387

IUPAC3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F5N2O2/c24-22(25)14-30(11-9-19(22)16-3-7-18(31)8-4-16)20-10-12-29(21(20)32)13-15-1-5-17(6-2-15)23(26,27)28/h1-8,19-20,31H,9-14H2
InChIKeySVPPSJNIPGZMHE-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.64
Rot. Bonds4

About 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 118207387) has the molecular formula C23H23F5N2O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID118207387
Molecular FormulaC23H23F5N2O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F5N2O2/c24-22(25)14-30(11-9-19(22)16-3-7-18(31)8-4-16)20-10-12-29(21(20)32)13-15-1-5-17(6-2-15)23(26,27)28/h1-8,19-20,31H,9-14H2
InChIKeySVPPSJNIPGZMHE-UHFFFAOYSA-N
XLogP4.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.64
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-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 118207387) is 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1C(N2CCC(c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is SVPPSJNIPGZMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2O2/c24-22(25)14-30(11-9-19(22)16-3-7-18(31)8-4-16)20-10-12-29(21(20)32)13-15-1-5-17(6-2-15)23(26,27)28/h1-8,19-20,31H,9-14H2.
What are the key properties of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 454.44 g/mol, XLogP of 4.64, 4 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-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118207387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).