3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate

C30H41F2N3O5 — CID 142546266

IUPAC3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate
SMILESCCCC(C)N(C)c1ccc2c(c1)nc(CC(C=O)c1ccccc1)n2C1COCC(F)(F)C1.CO.COC=O
InChIInChI=1S/C27H33F2N3O2.C2H4O2.CH4O/c1-4-8-19(2)31(3)22-11-12-25-24(14-22)30-26(13-21(16-33)20-9-6-5-7-10-20)32(25)23-15-27(28,29)18-34-17-23;1-4-2-3;1-2/h5-7,9-12,14,16,19,21,23H,4,8,13,15,17-18H2,1-3H3;2H,1H3;2H,1H3
InChIKeyNUXLPQITSXLFRG-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.18
Rot. Bonds10

About 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate

3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate (PubChem CID 142546266) has the molecular formula C30H41F2N3O5 and a molecular weight of 561.67 g/mol. Its IUPAC name is 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate.

Molecular Properties

Compound Name3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate
PubChem CID142546266
Molecular FormulaC30H41F2N3O5
Molecular Weight561.67 g/mol
Exact Mass561.30
IUPAC Name3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate
SMILESCCCC(C)N(C)c1ccc2c(c1)nc(CC(C=O)c1ccccc1)n2C1COCC(F)(F)C1.CO.COC=O
InChIInChI=1S/C27H33F2N3O2.C2H4O2.CH4O/c1-4-8-19(2)31(3)22-11-12-25-24(14-22)30-26(13-21(16-33)20-9-6-5-7-10-20)32(25)23-15-27(28,29)18-34-17-23;1-4-2-3;1-2/h5-7,9-12,14,16,19,21,23H,4,8,13,15,17-18H2,1-3H3;2H,1H3;2H,1H3
InChIKeyNUXLPQITSXLFRG-UHFFFAOYSA-N
XLogP5.18
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;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 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate?
The IUPAC name of 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate (CID 142546266) is 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate.
What is the SMILES notation for 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate?
The canonical SMILES for 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate is CCCC(C)N(C)c1ccc2c(c1)nc(CC(C=O)c1ccccc1)n2C1COCC(F)(F)C1.CO.COC=O.
What is the InChIKey of 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate?
The InChIKey is NUXLPQITSXLFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O2.C2H4O2.CH4O/c1-4-8-19(2)31(3)22-11-12-25-24(14-22)30-26(13-21(16-33)20-9-6-5-7-10-20)32(25)23-15-27(28,29)18-34-17-23;1-4-2-3;1-2/h5-7,9-12,14,16,19,21,23H,4,8,13,15,17-18H2,1-3H3;2H,1H3;2H,1H3.
What are the key properties of 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate?
3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate has a molecular weight of 561.67 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,5-difluorooxan-3-yl)-5-[methyl(pentan-2-yl)amino]benzimidazol-2-yl]-2-phenylpropanal;methanol;methyl formate is sourced from PubChem (CID 142546266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).