1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one

C24H21ClF2N2O2 — CID 59552146

IUPAC1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H](c1cccnc1)[C@H](OCc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H21ClF2N2O2/c25-19-8-5-16(6-9-19)15-31-24(17-7-10-20(26)21(27)13-17)23(18-3-1-11-28-14-18)29-12-2-4-22(29)30/h1,3,5-11,13-14,23-24H,2,4,12,15H2/t23-,24+/m0/s1
InChIKeyVWZYKCAHUVCSSV-BJKOFHAPSA-N
MW442.89 g/mol
LogP5.63
Rot. Bonds7

About 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one

1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one (PubChem CID 59552146) has the molecular formula C24H21ClF2N2O2 and a molecular weight of 442.89 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one
PubChem CID59552146
Molecular FormulaC24H21ClF2N2O2
Molecular Weight442.89 g/mol
Exact Mass442.13
IUPAC Name1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H](c1cccnc1)[C@H](OCc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H21ClF2N2O2/c25-19-8-5-16(6-9-19)15-31-24(17-7-10-20(26)21(27)13-17)23(18-3-1-11-28-14-18)29-12-2-4-22(29)30/h1,3,5-11,13-14,23-24H,2,4,12,15H2/t23-,24+/m0/s1
InChIKeyVWZYKCAHUVCSSV-BJKOFHAPSA-N
XLogP5.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.89
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one (CID 59552146) is 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one is O=C1CCCN1[C@@H](c1cccnc1)[C@H](OCc1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one?
The InChIKey is VWZYKCAHUVCSSV-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H21ClF2N2O2/c25-19-8-5-16(6-9-19)15-31-24(17-7-10-20(26)21(27)13-17)23(18-3-1-11-28-14-18)29-12-2-4-22(29)30/h1,3,5-11,13-14,23-24H,2,4,12,15H2/t23-,24+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one?
1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one has a molecular weight of 442.89 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-pyridin-3-ylethyl]pyrrolidin-2-one is sourced from PubChem (CID 59552146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).