1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C15H23F3N4O5S — CID 155849202

IUPAC1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.C2HF3O2/c1-15(2)7-13-8-17(4-11(13)6-20-9-13)21(18,19)12-5-16(3)10-14-12;3-2(4,5)1(6)7/h5,10-11H,4,6-9H2,1-3H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyLALCMQNLUTUQHW-YLAFAASESA-N
MW428.43 g/mol
LogP0.25
Rot. Bonds4

About 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 155849202) has the molecular formula C15H23F3N4O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID155849202
Molecular FormulaC15H23F3N4O5S
Molecular Weight428.43 g/mol
Exact Mass428.13
IUPAC Name1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.C2HF3O2/c1-15(2)7-13-8-17(4-11(13)6-20-9-13)21(18,19)12-5-16(3)10-14-12;3-2(4,5)1(6)7/h5,10-11H,4,6-9H2,1-3H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyLALCMQNLUTUQHW-YLAFAASESA-N
XLogP0.25
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(Cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746552
7-Ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746554
2-(1-Methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746559
(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022037
1-(1-Methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709256
(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120961689
(3S,4S)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817279
(3S,4S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121832208
(2R,3aS,6aS)-2-methyl-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155824307
(3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155836696
2-Methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155842448
(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
CID 155844957

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 155849202) is 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is CN(C)C[C@]12COC[C@H]1CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LALCMQNLUTUQHW-YLAFAASESA-N. The full InChI is InChI=1S/C13H22N4O3S.C2HF3O2/c1-15(2)7-13-8-17(4-11(13)6-20-9-13)21(18,19)12-5-16(3)10-14-12;3-2(4,5)1(6)7/h5,10-11H,4,6-9H2,1-3H3;(H,6,7)/t11-,13+;/m1./s1.
What are the key properties of 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 428.43 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).