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

C29H21F3N6O3 — CID 22041338

IUPACmethyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cc(Oc4ccc5c(c4)nc(Nc4cccc(C(F)(F)F)c4)n5C)ccn3)[nH]c2c1
InChIInChI=1S/C29H21F3N6O3/c1-38-25-9-7-19(14-23(25)37-28(38)34-18-5-3-4-17(13-18)29(30,31)32)41-20-10-11-33-24(15-20)26-35-21-8-6-16(27(39)40-2)12-22(21)36-26/h3-15H,1-2H3,(H,34,37)(H,35,36)
InChIKeyOWCQFJGKIHZHTL-UHFFFAOYSA-N
MW558.52 g/mol
LogP6.85
Rot. Bonds6

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

methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate (PubChem CID 22041338) has the molecular formula C29H21F3N6O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate
PubChem CID22041338
Molecular FormulaC29H21F3N6O3
Molecular Weight558.52 g/mol
Exact Mass558.16
IUPAC Namemethyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cc(Oc4ccc5c(c4)nc(Nc4cccc(C(F)(F)F)c4)n5C)ccn3)[nH]c2c1
InChIInChI=1S/C29H21F3N6O3/c1-38-25-9-7-19(14-23(25)37-28(38)34-18-5-3-4-17(13-18)29(30,31)32)41-20-10-11-33-24(15-20)26-35-21-8-6-16(27(39)40-2)12-22(21)36-26/h3-15H,1-2H3,(H,34,37)(H,35,36)
InChIKeyOWCQFJGKIHZHTL-UHFFFAOYSA-N
XLogP6.85
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate (CID 22041338) is methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3cc(Oc4ccc5c(c4)nc(Nc4cccc(C(F)(F)F)c4)n5C)ccn3)[nH]c2c1.
What is the InChIKey of methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is OWCQFJGKIHZHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O3/c1-38-25-9-7-19(14-23(25)37-28(38)34-18-5-3-4-17(13-18)29(30,31)32)41-20-10-11-33-24(15-20)26-35-21-8-6-16(27(39)40-2)12-22(21)36-26/h3-15H,1-2H3,(H,34,37)(H,35,36).
What are the key properties of methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 558.52 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 22041338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).