(7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H17F3N4O3 — CID 91631490

IUPAC(7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)oc12
InChIInChI=1S/C19H17F3N4O3/c1-28-13-4-2-3-12-9-14(29-17(12)13)18(27)26-7-5-25(6-8-26)16-10-15(19(20,21)22)23-11-24-16/h2-4,9-11H,5-8H2,1H3
InChIKeySWXKNAJMGADCQK-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.21
Rot. Bonds3

About (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91631490) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91631490
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name(7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)oc12
InChIInChI=1S/C19H17F3N4O3/c1-28-13-4-2-3-12-9-14(29-17(12)13)18(27)26-7-5-25(6-8-26)16-10-15(19(20,21)22)23-11-24-16/h2-4,9-11H,5-8H2,1H3
InChIKeySWXKNAJMGADCQK-UHFFFAOYSA-N
XLogP3.21
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91631490) is (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1cccc2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)oc12.
What is the InChIKey of (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is SWXKNAJMGADCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-28-13-4-2-3-12-9-14(29-17(12)13)18(27)26-7-5-25(6-8-26)16-10-15(19(20,21)22)23-11-24-16/h2-4,9-11H,5-8H2,1H3.
What are the key properties of (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 406.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-benzofuran-2-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91631490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).