1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol

C24H15ClF3N3O2 — CID 90710861

IUPAC1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol
SMILESOc1c(-c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)n(-c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C24H15ClF3N3O2/c25-17-8-6-14(10-16(17)24(26,27)28)21-20(13-4-2-1-3-5-13)22(32)23(33)31(21)15-7-9-18-19(11-15)30-12-29-18/h1-12,32-33H,(H,29,30)
InChIKeyVNCWTSRRNWCMBT-UHFFFAOYSA-N
MW469.85 g/mol
LogP6.77
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol (PubChem CID 90710861) has the molecular formula C24H15ClF3N3O2 and a molecular weight of 469.85 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol
PubChem CID90710861
Molecular FormulaC24H15ClF3N3O2
Molecular Weight469.85 g/mol
Exact Mass469.08
IUPAC Name1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol
SMILESOc1c(-c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)n(-c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C24H15ClF3N3O2/c25-17-8-6-14(10-16(17)24(26,27)28)21-20(13-4-2-1-3-5-13)22(32)23(33)31(21)15-7-9-18-19(11-15)30-12-29-18/h1-12,32-33H,(H,29,30)
InChIKeyVNCWTSRRNWCMBT-UHFFFAOYSA-N
XLogP6.77
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol 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-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol (CID 90710861) is 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol is Oc1c(-c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)n(-c2ccc3nc[nH]c3c2)c1O.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol?
The InChIKey is VNCWTSRRNWCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O2/c25-17-8-6-14(10-16(17)24(26,27)28)21-20(13-4-2-1-3-5-13)22(32)23(33)31(21)15-7-9-18-19(11-15)30-12-29-18/h1-12,32-33H,(H,29,30).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol has a molecular weight of 469.85 g/mol, XLogP of 6.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol is sourced from PubChem (CID 90710861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).