4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide

C37H26Cl2F3N3O2 — CID 58231269

IUPAC4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C37H26Cl2F3N3O2/c1-43-36(46)26-9-14-29(15-10-26)45-22-34(32-18-13-28(38)21-33(32)39)44-35(45)19-23-5-7-24(8-6-23)25-11-16-30(17-12-25)47-31-4-2-3-27(20-31)37(40,41)42/h2-18,20-22H,19H2,1H3,(H,43,46)
InChIKeyBNECQHHJLWYKGZ-UHFFFAOYSA-N
MW672.53 g/mol
LogP10.27
Rot. Bonds8

About 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide

4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide (PubChem CID 58231269) has the molecular formula C37H26Cl2F3N3O2 and a molecular weight of 672.53 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide
PubChem CID58231269
Molecular FormulaC37H26Cl2F3N3O2
Molecular Weight672.53 g/mol
Exact Mass671.14
IUPAC Name4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C37H26Cl2F3N3O2/c1-43-36(46)26-9-14-29(15-10-26)45-22-34(32-18-13-28(38)21-33(32)39)44-35(45)19-23-5-7-24(8-6-23)25-11-16-30(17-12-25)47-31-4-2-3-27(20-31)37(40,41)42/h2-18,20-22H,19H2,1H3,(H,43,46)
InChIKeyBNECQHHJLWYKGZ-UHFFFAOYSA-N
XLogP10.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.53
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide (CID 58231269) is 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide?
The InChIKey is BNECQHHJLWYKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26Cl2F3N3O2/c1-43-36(46)26-9-14-29(15-10-26)45-22-34(32-18-13-28(38)21-33(32)39)44-35(45)19-23-5-7-24(8-6-23)25-11-16-30(17-12-25)47-31-4-2-3-27(20-31)37(40,41)42/h2-18,20-22H,19H2,1H3,(H,43,46).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide?
4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide has a molecular weight of 672.53 g/mol, XLogP of 10.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide is sourced from PubChem (CID 58231269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).