[2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone

C34H23F3N6O2 — CID 135787033

IUPAC[2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)c3)ccc21
InChIInChI=1S/C34H23F3N6O2/c1-43-30-13-11-24(18-28(30)42-33(43)39-23-9-5-8-22(17-23)34(35,36)37)45-25-14-15-38-29(19-25)32-40-26-12-10-21(16-27(26)41-32)31(44)20-6-3-2-4-7-20/h2-19H,1H3,(H,39,42)(H,40,41)
InChIKeyDAFKINXCQDCYJZ-UHFFFAOYSA-N
MW604.59 g/mol
LogP8.30
Rot. Bonds7

About [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone

[2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone (PubChem CID 135787033) has the molecular formula C34H23F3N6O2 and a molecular weight of 604.59 g/mol. Its IUPAC name is [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone
PubChem CID135787033
Molecular FormulaC34H23F3N6O2
Molecular Weight604.59 g/mol
Exact Mass604.18
IUPAC Name[2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)c3)ccc21
InChIInChI=1S/C34H23F3N6O2/c1-43-30-13-11-24(18-28(30)42-33(43)39-23-9-5-8-22(17-23)34(35,36)37)45-25-14-15-38-29(19-25)32-40-26-12-10-21(16-27(26)41-32)31(44)20-6-3-2-4-7-20/h2-19H,1H3,(H,39,42)(H,40,41)
InChIKeyDAFKINXCQDCYJZ-UHFFFAOYSA-N
XLogP8.30
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone?
The IUPAC name of [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone (CID 135787033) is [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone is Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)c3)ccc21.
What is the InChIKey of [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone?
The InChIKey is DAFKINXCQDCYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F3N6O2/c1-43-30-13-11-24(18-28(30)42-33(43)39-23-9-5-8-22(17-23)34(35,36)37)45-25-14-15-38-29(19-25)32-40-26-12-10-21(16-27(26)41-32)31(44)20-6-3-2-4-7-20/h2-19H,1H3,(H,39,42)(H,40,41).
What are the key properties of [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone?
[2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone has a molecular weight of 604.59 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-1H-benzimidazol-5-yl]-phenylmethanone is sourced from PubChem (CID 135787033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).