(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

C16H25F3N4O4S — CID 127022037

IUPAC(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
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.C2HF3O2/c1-11(2)8-17-6-4-13-12(17)5-7-18(13)21(19,20)14-9-16(3)10-15-14;3-2(4,5)1(6)7/h9-13H,4-8H2,1-3H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyQSVXTADIRASBGB-JHEYCYPBSA-N
MW426.46 g/mol
LogP1.55
Rot. Bonds4

About (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

(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 (PubChem CID 127022037) has the molecular formula C16H25F3N4O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127022037
Molecular FormulaC16H25F3N4O4S
Molecular Weight426.46 g/mol
Exact Mass426.15
IUPAC Name(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
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.C2HF3O2/c1-11(2)8-17-6-4-13-12(17)5-7-18(13)21(19,20)14-9-16(3)10-15-14;3-2(4,5)1(6)7/h9-13H,4-8H2,1-3H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyQSVXTADIRASBGB-JHEYCYPBSA-N
XLogP1.55
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QSVXTADIRASBGB-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H24N4O2S.C2HF3O2/c1-11(2)8-17-6-4-13-12(17)5-7-18(13)21(19,20)14-9-16(3)10-15-14;3-2(4,5)1(6)7/h9-13H,4-8H2,1-3H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 426.46 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127022037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).