[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone

C24H27F3N4O3S — CID 162593694

IUPAC[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone
SMILES[H]N=S(N)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=C)CCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)cc1
InChIInChI=1S/C24H27F3N4O3S/c1-16(2-3-17-4-8-21(9-5-17)34-24(25,26)27)30-12-19-14-31(15-20(19)13-30)23(32)18-6-10-22(11-7-18)35(28,29)33/h4-11,19-20H,1-3,12-15H2,(H3,28,29,33)/t19-,20-/m1/s1
InChIKeyBYRJOYQNANVXET-WOJBJXKFSA-N
MW508.57 g/mol
LogP4.01
Rot. Bonds7

About [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone

[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone (PubChem CID 162593694) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone
PubChem CID162593694
Molecular FormulaC24H27F3N4O3S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC Name[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone
SMILES[H]N=S(N)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=C)CCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)cc1
InChIInChI=1S/C24H27F3N4O3S/c1-16(2-3-17-4-8-21(9-5-17)34-24(25,26)27)30-12-19-14-31(15-20(19)13-30)23(32)18-6-10-22(11-7-18)35(28,29)33/h4-11,19-20H,1-3,12-15H2,(H3,28,29,33)/t19-,20-/m1/s1
InChIKeyBYRJOYQNANVXET-WOJBJXKFSA-N
XLogP4.01
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone with MolForge

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Related Compounds

4-[2-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 123361103
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86299027
[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 175115667
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one
CID 149069135
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
(3-amino-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629082

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone?
The IUPAC name of [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone (CID 162593694) is [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone.
What is the SMILES notation for [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone?
The canonical SMILES for [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone is [H]N=S(N)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=C)CCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)cc1.
What is the InChIKey of [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone?
The InChIKey is BYRJOYQNANVXET-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-16(2-3-17-4-8-21(9-5-17)34-24(25,26)27)30-12-19-14-31(15-20(19)13-30)23(32)18-6-10-22(11-7-18)35(28,29)33/h4-11,19-20H,1-3,12-15H2,(H3,28,29,33)/t19-,20-/m1/s1.
What are the key properties of [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone?
[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone has a molecular weight of 508.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone is sourced from PubChem (CID 162593694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).