methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C20H12ClF3N4O2 — CID 25060160

IUPACmethyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)nc2)c(Cl)c1
InChIInChI=1S/C20H12ClF3N4O2/c1-30-19(29)11-6-13(21)17(26-9-11)10-2-4-15(25-8-10)18-27-14-5-3-12(20(22,23)24)7-16(14)28-18/h2-9H,1H3,(H,27,28)
InChIKeyWDIMYIGJJLUKIG-UHFFFAOYSA-N
MW432.79 g/mol
LogP5.15
Rot. Bonds3

About methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 25060160) has the molecular formula C20H12ClF3N4O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID25060160
Molecular FormulaC20H12ClF3N4O2
Molecular Weight432.79 g/mol
Exact Mass432.06
IUPAC Namemethyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)nc2)c(Cl)c1
InChIInChI=1S/C20H12ClF3N4O2/c1-30-19(29)11-6-13(21)17(26-9-11)10-2-4-15(25-8-10)18-27-14-5-3-12(20(22,23)24)7-16(14)28-18/h2-9H,1H3,(H,27,28)
InChIKeyWDIMYIGJJLUKIG-UHFFFAOYSA-N
XLogP5.15
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 25060160) is methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)nc2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is WDIMYIGJJLUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2/c1-30-19(29)11-6-13(21)17(26-9-11)10-2-4-15(25-8-10)18-27-14-5-3-12(20(22,23)24)7-16(14)28-18/h2-9H,1H3,(H,27,28).
What are the key properties of methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 432.79 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 25060160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).