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

C25H21ClF3NO2 — CID 59552028

IUPAC1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H](c1ccc(F)cc1)[C@@H](OCc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H21ClF3NO2/c26-19-8-3-16(4-9-19)15-32-25(18-7-12-21(28)22(29)14-18)24(30-13-1-2-23(30)31)17-5-10-20(27)11-6-17/h3-12,14,24-25H,1-2,13,15H2/t24-,25+/m1/s1
InChIKeyGAYHTAQXKHMMFY-RPBOFIJWSA-N
MW459.90 g/mol
LogP6.38
Rot. Bonds7

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

1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 59552028) has the molecular formula C25H21ClF3NO2 and a molecular weight of 459.90 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID59552028
Molecular FormulaC25H21ClF3NO2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Name1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H](c1ccc(F)cc1)[C@@H](OCc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H21ClF3NO2/c26-19-8-3-16(4-9-19)15-32-25(18-7-12-21(28)22(29)14-18)24(30-13-1-2-23(30)31)17-5-10-20(27)11-6-17/h3-12,14,24-25H,1-2,13,15H2/t24-,25+/m1/s1
InChIKeyGAYHTAQXKHMMFY-RPBOFIJWSA-N
XLogP6.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 59552028) is 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is O=C1CCCN1[C@H](c1ccc(F)cc1)[C@@H](OCc1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is GAYHTAQXKHMMFY-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H21ClF3NO2/c26-19-8-3-16(4-9-19)15-32-25(18-7-12-21(28)22(29)14-18)24(30-13-1-2-23(30)31)17-5-10-20(27)11-6-17/h3-12,14,24-25H,1-2,13,15H2/t24-,25+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 459.90 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(4-chlorophenyl)methoxy]-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 59552028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).