1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one

C19H22F3N3O3S — CID 139015189

IUPAC1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one
SMILESO=C(CCCn1cnc2ccccc21)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C19H22F3N3O3S/c20-19(21,22)18-8-4-10-29(27,28)16(18)11-25(12-18)17(26)7-3-9-24-13-23-14-5-1-2-6-15(14)24/h1-2,5-6,13,16H,3-4,7-12H2/t16-,18-/m1/s1
InChIKeyIFPKGQXNJBPHSI-SJLPKXTDSA-N
MW429.46 g/mol
LogP2.78
Rot. Bonds4

About 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one

1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one (PubChem CID 139015189) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one
PubChem CID139015189
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one
SMILESO=C(CCCn1cnc2ccccc21)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C19H22F3N3O3S/c20-19(21,22)18-8-4-10-29(27,28)16(18)11-25(12-18)17(26)7-3-9-24-13-23-14-5-1-2-6-15(14)24/h1-2,5-6,13,16H,3-4,7-12H2/t16-,18-/m1/s1
InChIKeyIFPKGQXNJBPHSI-SJLPKXTDSA-N
XLogP2.78
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one (CID 139015189) is 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one is O=C(CCCn1cnc2ccccc21)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1.
What is the InChIKey of 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one?
The InChIKey is IFPKGQXNJBPHSI-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c20-19(21,22)18-8-4-10-29(27,28)16(18)11-25(12-18)17(26)7-3-9-24-13-23-14-5-1-2-6-15(14)24/h1-2,5-6,13,16H,3-4,7-12H2/t16-,18-/m1/s1.
What are the key properties of 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one?
1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one has a molecular weight of 429.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one is sourced from PubChem (CID 139015189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).