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

C22H24F2N2O2 — CID 118207516

IUPAC(3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@H](N3CC[C@H](c4ccc(O)cc4)[C@@H](F)C3)C2=O)cc1F
InChIInChI=1S/C22H24F2N2O2/c1-14-2-5-16(12-19(14)23)26-11-9-21(22(26)28)25-10-8-18(20(24)13-25)15-3-6-17(27)7-4-15/h2-7,12,18,20-21,27H,8-11,13H2,1H3/t18-,20+,21+/m1/s1
InChIKeyQRYQFSUTOWIOMY-GIVPXCGWSA-N
MW386.44 g/mol
LogP3.77
Rot. Bonds3

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

(3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (PubChem CID 118207516) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
PubChem CID118207516
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name(3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@H](N3CC[C@H](c4ccc(O)cc4)[C@@H](F)C3)C2=O)cc1F
InChIInChI=1S/C22H24F2N2O2/c1-14-2-5-16(12-19(14)23)26-11-9-21(22(26)28)25-10-8-18(20(24)13-25)15-3-6-17(27)7-4-15/h2-7,12,18,20-21,27H,8-11,13H2,1H3/t18-,20+,21+/m1/s1
InChIKeyQRYQFSUTOWIOMY-GIVPXCGWSA-N
XLogP3.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (CID 118207516) is (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC[C@H](N3CC[C@H](c4ccc(O)cc4)[C@@H](F)C3)C2=O)cc1F.
What is the InChIKey of (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is QRYQFSUTOWIOMY-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-14-2-5-16(12-19(14)23)26-11-9-21(22(26)28)25-10-8-18(20(24)13-25)15-3-6-17(27)7-4-15/h2-7,12,18,20-21,27H,8-11,13H2,1H3/t18-,20+,21+/m1/s1.
What are the key properties of (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
(3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 386.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 118207516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).