2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile

C20H19F3N4O3 — CID 134459888

IUPAC2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile
SMILESCOCCn1c(Nc2cccc(C(O)OC)c2)nc2cc(C(F)(F)F)c(C#N)cc21
InChIInChI=1S/C20H19F3N4O3/c1-29-7-6-27-17-9-13(11-24)15(20(21,22)23)10-16(17)26-19(27)25-14-5-3-4-12(8-14)18(28)30-2/h3-5,8-10,18,28H,6-7H2,1-2H3,(H,25,26)
InChIKeyXGUAIGABEKVYNG-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.95
Rot. Bonds7

About 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile

2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile (PubChem CID 134459888) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile
PubChem CID134459888
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile
SMILESCOCCn1c(Nc2cccc(C(O)OC)c2)nc2cc(C(F)(F)F)c(C#N)cc21
InChIInChI=1S/C20H19F3N4O3/c1-29-7-6-27-17-9-13(11-24)15(20(21,22)23)10-16(17)26-19(27)25-14-5-3-4-12(8-14)18(28)30-2/h3-5,8-10,18,28H,6-7H2,1-2H3,(H,25,26)
InChIKeyXGUAIGABEKVYNG-UHFFFAOYSA-N
XLogP3.95
TPSA92.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile (CID 134459888) is 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile is COCCn1c(Nc2cccc(C(O)OC)c2)nc2cc(C(F)(F)F)c(C#N)cc21.
What is the InChIKey of 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile?
The InChIKey is XGUAIGABEKVYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-29-7-6-27-17-9-13(11-24)15(20(21,22)23)10-16(17)26-19(27)25-14-5-3-4-12(8-14)18(28)30-2/h3-5,8-10,18,28H,6-7H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile?
2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile has a molecular weight of 420.39 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 134459888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).