1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C35H30F3N5O5S — CID 12068734

IUPAC1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H30F3N5O5S/c1-19-14-26(15-20(2)31(19)41-33(45)39-23-8-6-22(7-9-23)35(36,37)38)48-25-12-13-27-28(17-25)43(3)30(40-27)18-47-24-10-4-21(5-11-24)16-29-32(44)42-34(46)49-29/h4-15,17,29H,16,18H2,1-3H3,(H2,39,41,45)(H,42,44,46)
InChIKeyWKAMIQINHMLHHG-UHFFFAOYSA-N
MW689.72 g/mol
LogP8.12
Rot. Bonds9

About 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 12068734) has the molecular formula C35H30F3N5O5S and a molecular weight of 689.72 g/mol. Its IUPAC name is 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID12068734
Molecular FormulaC35H30F3N5O5S
Molecular Weight689.72 g/mol
Exact Mass689.19
IUPAC Name1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H30F3N5O5S/c1-19-14-26(15-20(2)31(19)41-33(45)39-23-8-6-22(7-9-23)35(36,37)38)48-25-12-13-27-28(17-25)43(3)30(40-27)18-47-24-10-4-21(5-11-24)16-29-32(44)42-34(46)49-29/h4-15,17,29H,16,18H2,1-3H3,(H2,39,41,45)(H,42,44,46)
InChIKeyWKAMIQINHMLHHG-UHFFFAOYSA-N
XLogP8.12
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea 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-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 12068734) is 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WKAMIQINHMLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O5S/c1-19-14-26(15-20(2)31(19)41-33(45)39-23-8-6-22(7-9-23)35(36,37)38)48-25-12-13-27-28(17-25)43(3)30(40-27)18-47-24-10-4-21(5-11-24)16-29-32(44)42-34(46)49-29/h4-15,17,29H,16,18H2,1-3H3,(H2,39,41,45)(H,42,44,46).
What are the key properties of 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 689.72 g/mol, XLogP of 8.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 12068734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).