methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate

C27H25F3N4O3 — CID 71110530

IUPACmethyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c1
InChIInChI=1S/C27H25F3N4O3/c1-36-26(35)18-4-2-3-17(13-18)16-37-21-9-11-34(12-10-21)24-8-5-19(15-31-24)25-32-22-7-6-20(27(28,29)30)14-23(22)33-25/h2-8,13-15,21H,9-12,16H2,1H3,(H,32,33)
InChIKeyNLDNJGKKIDGAQC-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.62
Rot. Bonds6

About methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate

methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate (PubChem CID 71110530) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
PubChem CID71110530
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Namemethyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c1
InChIInChI=1S/C27H25F3N4O3/c1-36-26(35)18-4-2-3-17(13-18)16-37-21-9-11-34(12-10-21)24-8-5-19(15-31-24)25-32-22-7-6-20(27(28,29)30)14-23(22)33-25/h2-8,13-15,21H,9-12,16H2,1H3,(H,32,33)
InChIKeyNLDNJGKKIDGAQC-UHFFFAOYSA-N
XLogP5.62
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate (CID 71110530) is methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate is COC(=O)c1cccc(COC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
The InChIKey is NLDNJGKKIDGAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-36-26(35)18-4-2-3-17(13-18)16-37-21-9-11-34(12-10-21)24-8-5-19(15-31-24)25-32-22-7-6-20(27(28,29)30)14-23(22)33-25/h2-8,13-15,21H,9-12,16H2,1H3,(H,32,33).
What are the key properties of methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate has a molecular weight of 510.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate is sourced from PubChem (CID 71110530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).