3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide

C14H15F3N2O4S — CID 133230289

IUPAC3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESCN1CCC2CC2(C(=O)Nc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C14H15F3N2O4S/c1-19-7-6-9-8-13(9,24(19,21)22)12(20)18-10-2-4-11(5-3-10)23-14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,20)
InChIKeyUGXXOVDCZATOHP-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide

3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide (PubChem CID 133230289) has the molecular formula C14H15F3N2O4S and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide.

Molecular Properties

Compound Name3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
PubChem CID133230289
Molecular FormulaC14H15F3N2O4S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC Name3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESCN1CCC2CC2(C(=O)Nc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C14H15F3N2O4S/c1-19-7-6-9-8-13(9,24(19,21)22)12(20)18-10-2-4-11(5-3-10)23-14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,20)
InChIKeyUGXXOVDCZATOHP-UHFFFAOYSA-N
XLogP1.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063227
(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783304
(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 100784022
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165
N'-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]oxamide
CID 44999026
1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80500942
(5R)-2-(4-methoxyphenyl)-5-methyl-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,2-thiazolidine-5-carboxamide
CID 125064057
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The IUPAC name of 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide (CID 133230289) is 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide.
What is the SMILES notation for 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The canonical SMILES for 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide is CN1CCC2CC2(C(=O)Nc2ccc(OC(F)(F)F)cc2)S1(=O)=O.
What is the InChIKey of 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The InChIKey is UGXXOVDCZATOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4S/c1-19-7-6-9-8-13(9,24(19,21)22)12(20)18-10-2-4-11(5-3-10)23-14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,20).
What are the key properties of 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide has a molecular weight of 364.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide is sourced from PubChem (CID 133230289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).