benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C24H22F3N3O2S — CID 67216857

IUPACbenzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2csc(-c3cccc(C(F)(F)F)c3)n2)C2NCCC21
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)17-8-4-7-16(11-17)22-29-19(14-33-22)18-12-30(20-9-10-28-21(18)20)23(31)32-13-15-5-2-1-3-6-15/h1-8,11,14,18,20-21,28H,9-10,12-13H2
InChIKeyCYTDMXGAFHNLQU-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.30
Rot. Bonds4

About benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67216857) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67216857
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Namebenzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2csc(-c3cccc(C(F)(F)F)c3)n2)C2NCCC21
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)17-8-4-7-16(11-17)22-29-19(14-33-22)18-12-30(20-9-10-28-21(18)20)23(31)32-13-15-5-2-1-3-6-15/h1-8,11,14,18,20-21,28H,9-10,12-13H2
InChIKeyCYTDMXGAFHNLQU-UHFFFAOYSA-N
XLogP5.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67216857) is benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is O=C(OCc1ccccc1)N1CC(c2csc(-c3cccc(C(F)(F)F)c3)n2)C2NCCC21.
What is the InChIKey of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is CYTDMXGAFHNLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c25-24(26,27)17-8-4-7-16(11-17)22-29-19(14-33-22)18-12-30(20-9-10-28-21(18)20)23(31)32-13-15-5-2-1-3-6-15/h1-8,11,14,18,20-21,28H,9-10,12-13H2.
What are the key properties of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 473.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67216857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).