[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

C13H15F3N2O2S — CID 138045955

IUPAC[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESCC1(C)CN(C(=O)c2scnc2C(F)(F)F)[C@@H]2COC[C@@H]21
InChIInChI=1S/C13H15F3N2O2S/c1-12(2)5-18(8-4-20-3-7(8)12)11(19)9-10(13(14,15)16)17-6-21-9/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyIYVMYEMJXKTKAE-JGVFFNPUSA-N
MW320.34 g/mol
LogP2.66
Rot. Bonds1

About [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 138045955) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
PubChem CID138045955
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESCC1(C)CN(C(=O)c2scnc2C(F)(F)F)[C@@H]2COC[C@@H]21
InChIInChI=1S/C13H15F3N2O2S/c1-12(2)5-18(8-4-20-3-7(8)12)11(19)9-10(13(14,15)16)17-6-21-9/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyIYVMYEMJXKTKAE-JGVFFNPUSA-N
XLogP2.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone with MolForge

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Related Compounds

azepan-1-yl-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 84556923
1-[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]piperidin-4-one
CID 84560090
4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
CID 135150553
methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 99978957
N,N-dimethyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84561087
(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
CID 131960629
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 84556925
(3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
CID 128608435
(3aS,7aS)-2-(4-tert-butyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627455
N-(4-hydroxycyclohexyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84550019
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807874
4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid
CID 136583270

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (CID 138045955) is [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is CC1(C)CN(C(=O)c2scnc2C(F)(F)F)[C@@H]2COC[C@@H]21.
What is the InChIKey of [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is IYVMYEMJXKTKAE-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-12(2)5-18(8-4-20-3-7(8)12)11(19)9-10(13(14,15)16)17-6-21-9/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 320.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 138045955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).