methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate

C21H15F3N4O2 — CID 134459655

IUPACmethyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3cc(-c4cccnc4)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C21H15F3N4O2/c1-30-19(29)12-4-2-6-14(8-12)26-20-27-17-9-15(13-5-3-7-25-11-13)16(21(22,23)24)10-18(17)28-20/h2-11H,1H3,(H2,26,27,28)
InChIKeyZJHBOWRYQKYTFF-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.17
Rot. Bonds4

About methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate

methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate (PubChem CID 134459655) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate
PubChem CID134459655
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Namemethyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3cc(-c4cccnc4)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C21H15F3N4O2/c1-30-19(29)12-4-2-6-14(8-12)26-20-27-17-9-15(13-5-3-7-25-11-13)16(21(22,23)24)10-18(17)28-20/h2-11H,1H3,(H2,26,27,28)
InChIKeyZJHBOWRYQKYTFF-UHFFFAOYSA-N
XLogP5.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate with MolForge

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Related Compounds

3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzamide
CID 175734132
N-hydroxy-3-[[5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzamide
CID 134459699
methyl 3-(4-pyridin-3-ylanilino)benzoate
CID 164589559
3-[[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-N-hydroxybenzamide
CID 134459673
3-[[6-ethynyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-N-hydroxybenzamide
CID 166595572
N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide;molecular hydrogen
CID 159099753
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451
methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
CID 100957972
methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
CID 3153966
methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
CID 80555016
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
CID 50878352

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate (CID 134459655) is methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc3cc(-c4cccnc4)c(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate?
The InChIKey is ZJHBOWRYQKYTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-30-19(29)12-4-2-6-14(8-12)26-20-27-17-9-15(13-5-3-7-25-11-13)16(21(22,23)24)10-18(17)28-20/h2-11H,1H3,(H2,26,27,28).
What are the key properties of methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate?
methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate has a molecular weight of 412.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzoate is sourced from PubChem (CID 134459655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).