N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide

C23H23Cl3N2O5 — CID 118652180

IUPACN-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3c(Cl)cc(Cl)cc3Cl)OC[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C23H23Cl3N2O5/c1-22(2)32-19-17(10-27-21(30)18-15(25)8-14(24)9-16(18)26)31-12-23(19,33-22)11-28-20(29)13-6-4-3-5-7-13/h3-9,17,19H,10-12H2,1-2H3,(H,27,30)(H,28,29)/t17-,19-,23+/m1/s1
InChIKeyBIAAJRIPGNPAGA-BOCKYXSRSA-N
MW513.81 g/mol
LogP4.10
Rot. Bonds6

About N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide

N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide (PubChem CID 118652180) has the molecular formula C23H23Cl3N2O5 and a molecular weight of 513.81 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide
PubChem CID118652180
Molecular FormulaC23H23Cl3N2O5
Molecular Weight513.81 g/mol
Exact Mass512.07
IUPAC NameN-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3c(Cl)cc(Cl)cc3Cl)OC[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C23H23Cl3N2O5/c1-22(2)32-19-17(10-27-21(30)18-15(25)8-14(24)9-16(18)26)31-12-23(19,33-22)11-28-20(29)13-6-4-3-5-7-13/h3-9,17,19H,10-12H2,1-2H3,(H,27,30)(H,28,29)/t17-,19-,23+/m1/s1
InChIKeyBIAAJRIPGNPAGA-BOCKYXSRSA-N
XLogP4.10
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.81
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide?
The IUPAC name of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide (CID 118652180) is N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide is CC1(C)O[C@@H]2[C@@H](CNC(=O)c3c(Cl)cc(Cl)cc3Cl)OC[C@]2(CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide?
The InChIKey is BIAAJRIPGNPAGA-BOCKYXSRSA-N. The full InChI is InChI=1S/C23H23Cl3N2O5/c1-22(2)32-19-17(10-27-21(30)18-15(25)8-14(24)9-16(18)26)31-12-23(19,33-22)11-28-20(29)13-6-4-3-5-7-13/h3-9,17,19H,10-12H2,1-2H3,(H,27,30)(H,28,29)/t17-,19-,23+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide?
N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide has a molecular weight of 513.81 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide is sourced from PubChem (CID 118652180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).