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

C23H26F2N2O2 — CID 118217208

IUPAC(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1
InChIInChI=1S/C23H26F2N2O2/c1-16-2-4-17(5-3-16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)18-6-8-19(28)9-7-18/h2-9,20-21,28H,10-15H2,1H3/t20?,21-/m1/s1
InChIKeyHKJQOALDDUBRBV-BPGUCPLFSA-N
MW400.47 g/mol
LogP3.93
Rot. Bonds4

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

(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 118217208) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID118217208
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1
InChIInChI=1S/C23H26F2N2O2/c1-16-2-4-17(5-3-16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)18-6-8-19(28)9-7-18/h2-9,20-21,28H,10-15H2,1H3/t20?,21-/m1/s1
InChIKeyHKJQOALDDUBRBV-BPGUCPLFSA-N
XLogP3.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 118217208) is (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1.
What is the InChIKey of (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is HKJQOALDDUBRBV-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-16-2-4-17(5-3-16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)18-6-8-19(28)9-7-18/h2-9,20-21,28H,10-15H2,1H3/t20?,21-/m1/s1.
What are the key properties of (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 400.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118217208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).