(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N2O5S — CID 155831372

IUPAC(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3S.C2HF3O2/c1-14(2)8-10-21-12-17-16(9-11-25(23,24)18(17)13-21)19(22)20-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17-,18-;/m1./s1
InChIKeyPGFICOQWTIYKTF-IIUXMCBISA-N
MW478.53 g/mol
LogP3.04
Rot. Bonds5

About (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831372) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831372
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Name(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3S.C2HF3O2/c1-14(2)8-10-21-12-17-16(9-11-25(23,24)18(17)13-21)19(22)20-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17-,18-;/m1./s1
InChIKeyPGFICOQWTIYKTF-IIUXMCBISA-N
XLogP3.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155831372) is (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PGFICOQWTIYKTF-IIUXMCBISA-N. The full InChI is InChI=1S/C19H28N2O3S.C2HF3O2/c1-14(2)8-10-21-12-17-16(9-11-25(23,24)18(17)13-21)19(22)20-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17-,18-;/m1./s1.
What are the key properties of (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).