2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

C21H21F2NO3S — CID 175838059

IUPAC2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESO=C(CC1CCC(=O)N1Cc1ccc(F)c(F)c1)OCCSc1ccccc1
InChIInChI=1S/C21H21F2NO3S/c22-18-8-6-15(12-19(18)23)14-24-16(7-9-20(24)25)13-21(26)27-10-11-28-17-4-2-1-3-5-17/h1-6,8,12,16H,7,9-11,13-14H2
InChIKeyNVQLMJYMDBOVCX-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.18
Rot. Bonds8

About 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (PubChem CID 175838059) has the molecular formula C21H21F2NO3S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
PubChem CID175838059
Molecular FormulaC21H21F2NO3S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESO=C(CC1CCC(=O)N1Cc1ccc(F)c(F)c1)OCCSc1ccccc1
InChIInChI=1S/C21H21F2NO3S/c22-18-8-6-15(12-19(18)23)14-24-16(7-9-20(24)25)13-21(26)27-10-11-28-17-4-2-1-3-5-17/h1-6,8,12,16H,7,9-11,13-14H2
InChIKeyNVQLMJYMDBOVCX-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (CID 175838059) is 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is O=C(CC1CCC(=O)N1Cc1ccc(F)c(F)c1)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is NVQLMJYMDBOVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3S/c22-18-8-6-15(12-19(18)23)14-24-16(7-9-20(24)25)13-21(26)27-10-11-28-17-4-2-1-3-5-17/h1-6,8,12,16H,7,9-11,13-14H2.
What are the key properties of 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 405.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 175838059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).