1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one

C18H16F3NO2 — CID 70832891

IUPAC1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H](c1ccc(F)cc1)[C@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F3NO2/c19-13-6-3-11(4-7-13)17(22-9-1-2-16(22)23)18(24)12-5-8-14(20)15(21)10-12/h3-8,10,17-18,24H,1-2,9H2/t17-,18+/m0/s1
InChIKeyYUMSJCGOQIKAOD-ZWKOTPCHSA-N
MW335.33 g/mol
LogP3.50
Rot. Bonds4

About 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one

1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one (PubChem CID 70832891) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one
PubChem CID70832891
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H](c1ccc(F)cc1)[C@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F3NO2/c19-13-6-3-11(4-7-13)17(22-9-1-2-16(22)23)18(24)12-5-8-14(20)15(21)10-12/h3-8,10,17-18,24H,1-2,9H2/t17-,18+/m0/s1
InChIKeyYUMSJCGOQIKAOD-ZWKOTPCHSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one (CID 70832891) is 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one is O=C1CCCN1[C@@H](c1ccc(F)cc1)[C@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one?
The InChIKey is YUMSJCGOQIKAOD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-13-6-3-11(4-7-13)17(22-9-1-2-16(22)23)18(24)12-5-8-14(20)15(21)10-12/h3-8,10,17-18,24H,1-2,9H2/t17-,18+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one?
1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one has a molecular weight of 335.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 70832891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).