2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone

C19H18F3N4O2+ — CID 9426844

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)13-5-6-17(23-12-13)25-7-9-26(10-8-25)18(27)11-15-14-3-1-2-4-16(14)28-24-15/h1-6,12H,7-11H2/p+1
InChIKeyLCLJXIRBKUOYLU-UHFFFAOYSA-O
MW391.37 g/mol
LogP2.55
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone (PubChem CID 9426844) has the molecular formula C19H18F3N4O2+ and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
PubChem CID9426844
Molecular FormulaC19H18F3N4O2+
Molecular Weight391.37 g/mol
Exact Mass391.14
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)13-5-6-17(23-12-13)25-7-9-26(10-8-25)18(27)11-15-14-3-1-2-4-16(14)28-24-15/h1-6,12H,7-11H2/p+1
InChIKeyLCLJXIRBKUOYLU-UHFFFAOYSA-O
XLogP2.55
TPSA63.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 163346761
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
1-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]pyridin-2-one
CID 8851391
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2453088
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279113

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone (CID 9426844) is 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
The InChIKey is LCLJXIRBKUOYLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)13-5-6-17(23-12-13)25-7-9-26(10-8-25)18(27)11-15-14-3-1-2-4-16(14)28-24-15/h1-6,12H,7-11H2/p+1.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone has a molecular weight of 391.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9426844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).