(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

C23H17F3N4 — CID 6147066

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4/c1-14-10-16(11-17(13-27)22-28-20-8-3-4-9-21(20)29-22)15(2)30(14)19-7-5-6-18(12-19)23(24,25)26/h3-12H,1-2H3,(H,28,29)/b17-11+
InChIKeyFCXGOCLPOSUQJM-GZTJUZNOSA-N
MW406.41 g/mol
LogP6.05
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (PubChem CID 6147066) has the molecular formula C23H17F3N4 and a molecular weight of 406.41 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
PubChem CID6147066
Molecular FormulaC23H17F3N4
Molecular Weight406.41 g/mol
Exact Mass406.14
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4/c1-14-10-16(11-17(13-27)22-28-20-8-3-4-9-21(20)29-22)15(2)30(14)19-7-5-6-18(12-19)23(24,25)26/h3-12H,1-2H3,(H,28,29)/b17-11+
InChIKeyFCXGOCLPOSUQJM-GZTJUZNOSA-N
XLogP6.05
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 56777683
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3359721
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7317266
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 175106645
3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2963878
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 4652089
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (CID 6147066) is (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The InChIKey is FCXGOCLPOSUQJM-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H17F3N4/c1-14-10-16(11-17(13-27)22-28-20-8-3-4-9-21(20)29-22)15(2)30(14)19-7-5-6-18(12-19)23(24,25)26/h3-12H,1-2H3,(H,28,29)/b17-11+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 406.41 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6147066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).