1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine

C28H21F3N6O — CID 21037102

IUPAC1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5ccccc5n4C)c3)ccc21
InChIInChI=1S/C28H21F3N6O/c1-36-24-9-4-3-8-21(24)34-26(36)23-16-20(12-13-32-23)38-19-10-11-25-22(15-19)35-27(37(25)2)33-18-7-5-6-17(14-18)28(29,30)31/h3-16H,1-2H3,(H,33,35)
InChIKeyMGZWTMOMVGPDIQ-UHFFFAOYSA-N
MW514.51 g/mol
LogP7.08
Rot. Bonds5

About 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine

1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine (PubChem CID 21037102) has the molecular formula C28H21F3N6O and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
PubChem CID21037102
Molecular FormulaC28H21F3N6O
Molecular Weight514.51 g/mol
Exact Mass514.17
IUPAC Name1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5ccccc5n4C)c3)ccc21
InChIInChI=1S/C28H21F3N6O/c1-36-24-9-4-3-8-21(24)34-26(36)23-16-20(12-13-32-23)38-19-10-11-25-22(15-19)35-27(37(25)2)33-18-7-5-6-17(14-18)28(29,30)31/h3-16H,1-2H3,(H,33,35)
InChIKeyMGZWTMOMVGPDIQ-UHFFFAOYSA-N
XLogP7.08
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The IUPAC name of 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine (CID 21037102) is 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine.
What is the SMILES notation for 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The canonical SMILES for 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine is Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5ccccc5n4C)c3)ccc21.
What is the InChIKey of 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The InChIKey is MGZWTMOMVGPDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O/c1-36-24-9-4-3-8-21(24)34-26(36)23-16-20(12-13-32-23)38-19-10-11-25-22(15-19)35-27(37(25)2)33-18-7-5-6-17(14-18)28(29,30)31/h3-16H,1-2H3,(H,33,35).
What are the key properties of 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine has a molecular weight of 514.51 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[2-(1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 21037102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).