N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide

C16H19F3N2O2S2 — CID 78882701

IUPACN-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H19F3N2O2S2/c1-20(2)13(22)9-21(10-16(17,18)19)14(23)11-3-5-12(6-4-11)15-24-7-8-25-15/h3-6,15H,7-10H2,1-2H3
InChIKeyYYQWXGKPWXOMBJ-UHFFFAOYSA-N
MW392.47 g/mol
LogP3.26
Rot. Bonds5

About N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide

N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 78882701) has the molecular formula C16H19F3N2O2S2 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID78882701
Molecular FormulaC16H19F3N2O2S2
Molecular Weight392.47 g/mol
Exact Mass392.08
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H19F3N2O2S2/c1-20(2)13(22)9-21(10-16(17,18)19)14(23)11-3-5-12(6-4-11)15-24-7-8-25-15/h3-6,15H,7-10H2,1-2H3
InChIKeyYYQWXGKPWXOMBJ-UHFFFAOYSA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60946492
N-[2-(dimethylamino)-2-oxoethyl]-4-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 87025428
4-(1,3-dithiolan-2-yl)-N,N-bis(prop-2-enyl)benzamide
CID 86976136
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 31550657
2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189107
4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 87022112
N-(1-aminopropan-2-yl)-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 119582994
4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7972240
N-[2-(dimethylamino)-2-oxoethyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 87025474
N-[2-(dimethylamino)-2-oxoethyl]-2-(5-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86839979
6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 103889772
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide (CID 78882701) is N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide is CN(C)C(=O)CN(CC(F)(F)F)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YYQWXGKPWXOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2S2/c1-20(2)13(22)9-21(10-16(17,18)19)14(23)11-3-5-12(6-4-11)15-24-7-8-25-15/h3-6,15H,7-10H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide?
N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 392.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 78882701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).