3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide

C18H19F3N2O4S — CID 163807721

IUPAC3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESC=C(OC1=CCC=C(S(C)=O)C=C1C(=O)N1CC2CC2(C(N)=O)C1)C(F)(F)F
InChIInChI=1S/C18H19F3N2O4S/c1-10(18(19,20)21)27-14-5-3-4-12(28(2)26)6-13(14)15(24)23-8-11-7-17(11,9-23)16(22)25/h4-6,11H,1,3,7-9H2,2H3,(H2,22,25)
InChIKeyNKMFKDYIDNMXIZ-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.89
Rot. Bonds5

About 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide

3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 163807721) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID163807721
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESC=C(OC1=CCC=C(S(C)=O)C=C1C(=O)N1CC2CC2(C(N)=O)C1)C(F)(F)F
InChIInChI=1S/C18H19F3N2O4S/c1-10(18(19,20)21)27-14-5-3-4-12(28(2)26)6-13(14)15(24)23-8-11-7-17(11,9-23)16(22)25/h4-6,11H,1,3,7-9H2,2H3,(H2,22,25)
InChIKeyNKMFKDYIDNMXIZ-UHFFFAOYSA-N
XLogP1.89
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-1-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170163550
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
CID 123291197
[1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone
CID 126698854
3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 154848750
tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 146107768
3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
CID 123386666
[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 126698829
(3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
CID 154787704
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022213

Frequently Asked Questions

What is the IUPAC name of 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 163807721) is 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide is C=C(OC1=CCC=C(S(C)=O)C=C1C(=O)N1CC2CC2(C(N)=O)C1)C(F)(F)F.
What is the InChIKey of 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is NKMFKDYIDNMXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-10(18(19,20)21)27-14-5-3-4-12(28(2)26)6-13(14)15(24)23-8-11-7-17(11,9-23)16(22)25/h4-6,11H,1,3,7-9H2,2H3,(H2,22,25).
What are the key properties of 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 416.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylsulfinyl-7-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohepta-1,3,6-triene-1-carbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 163807721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).