2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H25F6N3O4S — CID 171686104

IUPAC2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3S.2C2HF3O2/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14;2*3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyISFKJFXHLUJNEB-CQSOCPNPSA-N
MW493.47 g/mol
LogP3.71
Rot. Bonds4

About 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686104) has the molecular formula C18H25F6N3O4S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686104
Molecular FormulaC18H25F6N3O4S
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Name2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3S.2C2HF3O2/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14;2*3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyISFKJFXHLUJNEB-CQSOCPNPSA-N
XLogP3.71
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 171686104) is 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ISFKJFXHLUJNEB-CQSOCPNPSA-N. The full InChI is InChI=1S/C14H23N3S.2C2HF3O2/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14;2*3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m0../s1.
What are the key properties of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 493.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).