1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide

C16H21F2N3O2S — CID 18125194

IUPAC1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H21F2N3O2S/c1-20(2)15(23)13-4-3-9-21(13)10-14(22)19-11-5-7-12(8-6-11)24-16(17)18/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,19,22)
InChIKeyFZWHXMYYWPVANF-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.49
Rot. Bonds6

About 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 18125194) has the molecular formula C16H21F2N3O2S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID18125194
Molecular FormulaC16H21F2N3O2S
Molecular Weight357.43 g/mol
Exact Mass357.13
IUPAC Name1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H21F2N3O2S/c1-20(2)15(23)13-4-3-9-21(13)10-14(22)19-11-5-7-12(8-6-11)24-16(17)18/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,19,22)
InChIKeyFZWHXMYYWPVANF-UHFFFAOYSA-N
XLogP2.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 111462087
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 24534092
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 18087478
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide;hydrochloride
CID 120775379
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]acetamide
CID 136585074
N-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801831
N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 24561247
N,N-dimethyl-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]pyrrolidine-2-carboxamide
CID 24561251
N,N-dimethyl-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 134031662
2-(2-acetylpiperidin-1-yl)-N-(4-bromophenyl)acetamide
CID 63844823
1-[2-(4-acetylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442043
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 11931448

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 18125194) is 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)C1CCCN1CC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FZWHXMYYWPVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2S/c1-20(2)15(23)13-4-3-9-21(13)10-14(22)19-11-5-7-12(8-6-11)24-16(17)18/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,19,22).
What are the key properties of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18125194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).