2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C21H23F3N4O3 — CID 91631488

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)c2O1
InChIInChI=1S/C21H23F3N4O3/c1-20(2)11-14-4-3-5-15(19(14)31-20)30-12-18(29)28-8-6-27(7-9-28)17-10-16(21(22,23)24)25-13-26-17/h3-5,10,13H,6-9,11-12H2,1-2H3
InChIKeyBIHLMSZHMORZDH-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.94
Rot. Bonds4

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91631488) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91631488
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)c2O1
InChIInChI=1S/C21H23F3N4O3/c1-20(2)11-14-4-3-5-15(19(14)31-20)30-12-18(29)28-8-6-27(7-9-28)17-10-16(21(22,23)24)25-13-26-17/h3-5,10,13H,6-9,11-12H2,1-2H3
InChIKeyBIHLMSZHMORZDH-UHFFFAOYSA-N
XLogP2.94
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 56764805
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CID 71797077
CID 71797077
CID 91631490
CID 91631490
CID 91631496
CID 91631496
CID 91809879
CID 91809879
CID 91892344
CID 91892344
CID 91892345
CID 91892345
CID 91892383
CID 91892383
CID 56764814
CID 56764814
CID 72719428
CID 72719428
CID 76149342
CID 76149342

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91631488) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is BIHLMSZHMORZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-20(2)11-14-4-3-5-15(19(14)31-20)30-12-18(29)28-8-6-27(7-9-28)17-10-16(21(22,23)24)25-13-26-17/h3-5,10,13H,6-9,11-12H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 436.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91631488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).