4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid

C16H18F3N3O5S — CID 127021388

IUPAC4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O3S.C2HF3O2/c1-16-6-7-20-14-10-17(9-13(14)16)21(18,19)12-4-2-11(8-15)3-5-12;3-2(4,5)1(6)7/h2-5,13-14H,6-7,9-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyMQFVEGYLDAKMEO-DFQHDRSWSA-N
MW421.40 g/mol
LogP0.90
Rot. Bonds2

About 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127021388) has the molecular formula C16H18F3N3O5S and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID127021388
Molecular FormulaC16H18F3N3O5S
Molecular Weight421.40 g/mol
Exact Mass421.09
IUPAC Name4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O3S.C2HF3O2/c1-16-6-7-20-14-10-17(9-13(14)16)21(18,19)12-4-2-11(8-15)3-5-12;3-2(4,5)1(6)7/h2-5,13-14H,6-7,9-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyMQFVEGYLDAKMEO-DFQHDRSWSA-N
XLogP0.90
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510555
4-[[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510567
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021632
(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023527
(4S,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023908
US11414402, Example 22
CID 142486502
2,6-Dimethyl-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methyl]morpholine
CID 47813914
4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-3,5-difluorobenzonitrile
CID 154738056
(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
CID 155832081
(4S,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155838104
1-[(1R,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155840007
(4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155850221

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 127021388) is 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid is CN1CCO[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is MQFVEGYLDAKMEO-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H17N3O3S.C2HF3O2/c1-16-6-7-20-14-10-17(9-13(14)16)21(18,19)12-4-2-11(8-15)3-5-12;3-2(4,5)1(6)7/h2-5,13-14H,6-7,9-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 421.40 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).