[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate

C24H22F2N4O5 — CID 163439289

IUPAC[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate
SMILESCN(C(=O)c1cn(Cc2ccc(F)c(F)c2)nn1)C1c2cc3c(cc2CC[C@@H]1COC=O)OCO3
InChIInChI=1S/C24H22F2N4O5/c1-29(24(32)20-10-30(28-27-20)9-14-2-5-18(25)19(26)6-14)23-16(11-33-12-31)4-3-15-7-21-22(8-17(15)23)35-13-34-21/h2,5-8,10,12,16,23H,3-4,9,11,13H2,1H3/t16-,23?/m1/s1
InChIKeyAXDUKHORJULLSI-ADRQNKRLSA-N
MW484.46 g/mol
LogP2.88
Rot. Bonds7

About [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate

[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate (PubChem CID 163439289) has the molecular formula C24H22F2N4O5 and a molecular weight of 484.46 g/mol. Its IUPAC name is [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate.

Molecular Properties

Compound Name[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate
PubChem CID163439289
Molecular FormulaC24H22F2N4O5
Molecular Weight484.46 g/mol
Exact Mass484.16
IUPAC Name[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate
SMILESCN(C(=O)c1cn(Cc2ccc(F)c(F)c2)nn1)C1c2cc3c(cc2CC[C@@H]1COC=O)OCO3
InChIInChI=1S/C24H22F2N4O5/c1-29(24(32)20-10-30(28-27-20)9-14-2-5-18(25)19(26)6-14)23-16(11-33-12-31)4-3-15-7-21-22(8-17(15)23)35-13-34-21/h2,5-8,10,12,16,23H,3-4,9,11,13H2,1H3/t16-,23?/m1/s1
InChIKeyAXDUKHORJULLSI-ADRQNKRLSA-N
XLogP2.88
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate?
The IUPAC name of [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate (CID 163439289) is [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate.
What is the SMILES notation for [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate?
The canonical SMILES for [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate is CN(C(=O)c1cn(Cc2ccc(F)c(F)c2)nn1)C1c2cc3c(cc2CC[C@@H]1COC=O)OCO3.
What is the InChIKey of [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate?
The InChIKey is AXDUKHORJULLSI-ADRQNKRLSA-N. The full InChI is InChI=1S/C24H22F2N4O5/c1-29(24(32)20-10-30(28-27-20)9-14-2-5-18(25)19(26)6-14)23-16(11-33-12-31)4-3-15-7-21-22(8-17(15)23)35-13-34-21/h2,5-8,10,12,16,23H,3-4,9,11,13H2,1H3/t16-,23?/m1/s1.
What are the key properties of [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate?
[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate has a molecular weight of 484.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate is sourced from PubChem (CID 163439289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).