2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C14H19F3N2O3S — CID 51112656

IUPAC2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C)n1CC(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c1-9-6-11(10(2)19(9)7-14(15,16)17)12(20)18-13(3)4-5-23(21,22)8-13/h6H,4-5,7-8H2,1-3H3,(H,18,20)
InChIKeyWTNXZJGTRNDOPI-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.97
Rot. Bonds3

About 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 51112656) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
PubChem CID51112656
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C)n1CC(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c1-9-6-11(10(2)19(9)7-14(15,16)17)12(20)18-13(3)4-5-23(21,22)8-13/h6H,4-5,7-8H2,1-3H3,(H,18,20)
InChIKeyWTNXZJGTRNDOPI-UHFFFAOYSA-N
XLogP1.97
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide with MolForge

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Related Compounds

1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
2-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716580
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
3,3,3-trifluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 146124342
3-tert-butyl-1-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 136544377
2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78790417
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271
2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 106853081
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
2-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 107358572

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 51112656) is 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C)n1CC(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The InChIKey is WTNXZJGTRNDOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-9-6-11(10(2)19(9)7-14(15,16)17)12(20)18-13(3)4-5-23(21,22)8-13/h6H,4-5,7-8H2,1-3H3,(H,18,20).
What are the key properties of 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 352.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 51112656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).