N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C18H22F2N2O4S — CID 42958193

IUPACN-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H22F2N2O4S/c1-11(12-3-4-15(19)16(20)7-12)21(2)18(24)13-8-17(23)22(9-13)14-5-6-27(25,26)10-14/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3
InChIKeyCGBYRXXQCHPVJL-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.52
Rot. Bonds4

About N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 42958193) has the molecular formula C18H22F2N2O4S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID42958193
Molecular FormulaC18H22F2N2O4S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H22F2N2O4S/c1-11(12-3-4-15(19)16(20)7-12)21(2)18(24)13-8-17(23)22(9-13)14-5-6-27(25,26)10-14/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3
InChIKeyCGBYRXXQCHPVJL-UHFFFAOYSA-N
XLogP1.52
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 47160080
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
CID 94179740
N-(3-amino-4-methylpentyl)-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119658035
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182271
1-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 110411836
(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 97015464
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43066141
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 25354358
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 42958193) is N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CGBYRXXQCHPVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O4S/c1-11(12-3-4-15(19)16(20)7-12)21(2)18(24)13-8-17(23)22(9-13)14-5-6-27(25,26)10-14/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42958193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).