2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C21H25F3N4O4 — CID 122268504

IUPAC2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1=O
InChIInChI=1S/C21H25F3N4O4/c1-20(2)11-13-5-4-6-15(17(13)32-20)31-12-16(29)27-9-7-14(8-10-27)28-19(30)26(3)18(25-28)21(22,23)24/h4-6,14H,7-12H2,1-3H3
InChIKeyVBDNNKLPHHJYER-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.56
Rot. Bonds4

About 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268504) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268504
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1=O
InChIInChI=1S/C21H25F3N4O4/c1-20(2)11-13-5-4-6-15(17(13)32-20)31-12-16(29)27-9-7-14(8-10-27)28-19(30)26(3)18(25-28)21(22,23)24/h4-6,14H,7-12H2,1-3H3
InChIKeyVBDNNKLPHHJYER-UHFFFAOYSA-N
XLogP2.56
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122244890
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268609
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90533165
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632576
methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982196
1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 71798806
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 126803226

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268504) is 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1=O.
What is the InChIKey of 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is VBDNNKLPHHJYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-20(2)11-13-5-4-6-15(17(13)32-20)31-12-16(29)27-9-7-14(8-10-27)28-19(30)26(3)18(25-28)21(22,23)24/h4-6,14H,7-12H2,1-3H3.
What are the key properties of 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 454.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).