1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea

C41H41ClF3N3O4 — CID 10129548

IUPAC1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea
SMILESCOc1cc(NC(=O)N(C)c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)cc(OC)c1
InChIInChI=1S/C41H41ClF3N3O4/c1-47(40(49)46-32-23-35(50-2)26-36(24-32)51-3)33-18-11-19-34(25-33)52-22-12-21-48(27-31-17-10-20-38(39(31)42)41(43,44)45)28-37(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-20,23-26,37H,12,21-22,27-28H2,1-3H3,(H,46,49)
InChIKeyBGCRHLANJIYMGC-UHFFFAOYSA-N
MW732.24 g/mol
LogP10.15
Rot. Bonds15

About 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea

1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea (PubChem CID 10129548) has the molecular formula C41H41ClF3N3O4 and a molecular weight of 732.24 g/mol. Its IUPAC name is 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea
PubChem CID10129548
Molecular FormulaC41H41ClF3N3O4
Molecular Weight732.24 g/mol
Exact Mass731.27
IUPAC Name1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea
SMILESCOc1cc(NC(=O)N(C)c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)cc(OC)c1
InChIInChI=1S/C41H41ClF3N3O4/c1-47(40(49)46-32-23-35(50-2)26-36(24-32)51-3)33-18-11-19-34(25-33)52-22-12-21-48(27-31-17-10-20-38(39(31)42)41(43,44)45)28-37(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-20,23-26,37H,12,21-22,27-28H2,1-3H3,(H,46,49)
InChIKeyBGCRHLANJIYMGC-UHFFFAOYSA-N
XLogP10.15
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.24
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea 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 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea?
The IUPAC name of 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea (CID 10129548) is 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea is COc1cc(NC(=O)N(C)c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)cc(OC)c1.
What is the InChIKey of 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea?
The InChIKey is BGCRHLANJIYMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClF3N3O4/c1-47(40(49)46-32-23-35(50-2)26-36(24-32)51-3)33-18-11-19-34(25-33)52-22-12-21-48(27-31-17-10-20-38(39(31)42)41(43,44)45)28-37(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-20,23-26,37H,12,21-22,27-28H2,1-3H3,(H,46,49).
What are the key properties of 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea?
1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea has a molecular weight of 732.24 g/mol, XLogP of 10.15, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-3-(3,5-dimethoxyphenyl)-1-methylurea is sourced from PubChem (CID 10129548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).