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

C23H26F2N2O3 — CID 118207462

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H26F2N2O3/c24-23(25)30-20-7-1-16(2-8-20)15-27-14-11-21(22(27)29)26-12-9-18(10-13-26)17-3-5-19(28)6-4-17/h1-8,18,21,23,28H,9-15H2
InChIKeyPNHIUDSSYHTHOT-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.97
Rot. Bonds6

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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 118207462) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID118207462
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H26F2N2O3/c24-23(25)30-20-7-1-16(2-8-20)15-27-14-11-21(22(27)29)26-12-9-18(10-13-26)17-3-5-19(28)6-4-17/h1-8,18,21,23,28H,9-15H2
InChIKeyPNHIUDSSYHTHOT-UHFFFAOYSA-N
XLogP3.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 118207462) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is O=C1C(N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is PNHIUDSSYHTHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c24-23(25)30-20-7-1-16(2-8-20)15-27-14-11-21(22(27)29)26-12-9-18(10-13-26)17-3-5-19(28)6-4-17/h1-8,18,21,23,28H,9-15H2.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 416.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 118207462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).