(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C13H13F3N2O4S — CID 100783304

IUPAC(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCN1C[C@@H]2C[C@@]2(C(=O)Nc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C13H13F3N2O4S/c1-18-7-8-6-12(8,23(18,20)21)11(19)17-9-2-4-10(5-3-9)22-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,19)/t8-,12+/m0/s1
InChIKeyJIAYBQJIQNMQFJ-QPUJVOFHSA-N
MW350.32 g/mol
LogP1.56
Rot. Bonds3

About (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 100783304) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID100783304
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCN1C[C@@H]2C[C@@]2(C(=O)Nc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C13H13F3N2O4S/c1-18-7-8-6-12(8,23(18,20)21)11(19)17-9-2-4-10(5-3-9)22-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,19)/t8-,12+/m0/s1
InChIKeyJIAYBQJIQNMQFJ-QPUJVOFHSA-N
XLogP1.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.56
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
3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 133230289
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80500942
(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-N-(4-propan-2-yloxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064059
(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
N'-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]oxamide
CID 44999026
(5R)-2-(4-methoxyphenyl)-5-methyl-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,2-thiazolidine-5-carboxamide
CID 125064057
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 100783304) is (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is CN1C[C@@H]2C[C@@]2(C(=O)Nc2ccc(OC(F)(F)F)cc2)S1(=O)=O.
What is the InChIKey of (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is JIAYBQJIQNMQFJ-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c1-18-7-8-6-12(8,23(18,20)21)11(19)17-9-2-4-10(5-3-9)22-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,19)/t8-,12+/m0/s1.
What are the key properties of (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 350.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 100783304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).