3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol

C26H26ClF3N4O — CID 164616862

IUPAC3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol
SMILESCCN(CC)Cc1c(Cl)ccc(Nc2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C26H26ClF3N4O/c1-3-33(4-2)16-19-20(27)13-14-22(24(19)35)32-25-31-21-7-5-6-8-23(21)34(25)15-17-9-11-18(12-10-17)26(28,29)30/h5-14,35H,3-4,15-16H2,1-2H3,(H,31,32)
InChIKeySANQEJYPIYOEHE-UHFFFAOYSA-N
MW502.97 g/mol
LogP7.05
Rot. Bonds8

About 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol

3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol (PubChem CID 164616862) has the molecular formula C26H26ClF3N4O and a molecular weight of 502.97 g/mol. Its IUPAC name is 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol
PubChem CID164616862
Molecular FormulaC26H26ClF3N4O
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol
SMILESCCN(CC)Cc1c(Cl)ccc(Nc2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C26H26ClF3N4O/c1-3-33(4-2)16-19-20(27)13-14-22(24(19)35)32-25-31-21-7-5-6-8-23(21)34(25)15-17-9-11-18(12-10-17)26(28,29)30/h5-14,35H,3-4,15-16H2,1-2H3,(H,31,32)
InChIKeySANQEJYPIYOEHE-UHFFFAOYSA-N
XLogP7.05
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol 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-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
The IUPAC name of 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol (CID 164616862) is 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol is CCN(CC)Cc1c(Cl)ccc(Nc2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
The InChIKey is SANQEJYPIYOEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O/c1-3-33(4-2)16-19-20(27)13-14-22(24(19)35)32-25-31-21-7-5-6-8-23(21)34(25)15-17-9-11-18(12-10-17)26(28,29)30/h5-14,35H,3-4,15-16H2,1-2H3,(H,31,32).
What are the key properties of 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol has a molecular weight of 502.97 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(diethylaminomethyl)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 164616862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).