(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C22H24F2N2O2 — CID 118217204

IUPAC(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O2/c23-17-5-1-15(2-6-17)13-26-12-10-21(22(26)28)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19-,20+,21+/m0/s1
InChIKeyXFXAVVJYLLLZPG-PWRODBHTSA-N
MW386.44 g/mol
LogP3.46
Rot. Bonds4

About (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 118217204) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID118217204
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O2/c23-17-5-1-15(2-6-17)13-26-12-10-21(22(26)28)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19-,20+,21+/m0/s1
InChIKeyXFXAVVJYLLLZPG-PWRODBHTSA-N
XLogP3.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-3-methylbutan-1-one
CID 44409903
(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 91820646
(3R)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207324
(3R)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207398
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207404
(3R)-3-[(3R,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207523
(R)-3-((3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl)-1-(4-methylbenzyl)pyrrolidin-2-one
CID 118207538
(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217208
(S)-2-((S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 49863745
(S)-2-((S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 49863779
3-Ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185498
CID 91820629
CID 91820629

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 118217204) is (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is XFXAVVJYLLLZPG-PWRODBHTSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-17-5-1-15(2-6-17)13-26-12-10-21(22(26)28)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19-,20+,21+/m0/s1.
What are the key properties of (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 386.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118217204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).