[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C21H20F3N3O3 — CID 4878436

IUPAC[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12
InChIInChI=1S/C21H20F3N3O3/c1-29-13-16-15-4-2-3-5-17(15)30-19(16)20(28)27-10-8-26(9-11-27)18-7-6-14(12-25-18)21(22,23)24/h2-7,12H,8-11,13H2,1H3
InChIKeyGNSTXMZYAQXFAG-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.96
Rot. Bonds4

About [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 4878436) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID4878436
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12
InChIInChI=1S/C21H20F3N3O3/c1-29-13-16-15-4-2-3-5-17(15)30-19(16)20(28)27-10-8-26(9-11-27)18-7-6-14(12-25-18)21(22,23)24/h2-7,12H,8-11,13H2,1H3
InChIKeyGNSTXMZYAQXFAG-UHFFFAOYSA-N
XLogP3.96
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 4878436) is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12.
What is the InChIKey of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is GNSTXMZYAQXFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-29-13-16-15-4-2-3-5-17(15)30-19(16)20(28)27-10-8-26(9-11-27)18-7-6-14(12-25-18)21(22,23)24/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 419.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4878436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).