2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C22H19BrF3N3O2 — CID 55733510

IUPAC2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H19BrF3N3O2/c23-18-4-1-16-12-19(5-2-15(16)11-18)31-14-21(30)29-9-7-28(8-10-29)20-6-3-17(13-27-20)22(24,25)26/h1-6,11-13H,7-10,14H2
InChIKeyMSFOSDYXOBWGHR-UHFFFAOYSA-N
MW494.31 g/mol
LogP4.74
Rot. Bonds4

About 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 55733510) has the molecular formula C22H19BrF3N3O2 and a molecular weight of 494.31 g/mol. Its IUPAC name is 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID55733510
Molecular FormulaC22H19BrF3N3O2
Molecular Weight494.31 g/mol
Exact Mass493.06
IUPAC Name2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H19BrF3N3O2/c23-18-4-1-16-12-19(5-2-15(16)11-18)31-14-21(30)29-9-7-28(8-10-29)20-6-3-17(13-27-20)22(24,25)26/h1-6,11-13H,7-10,14H2
InChIKeyMSFOSDYXOBWGHR-UHFFFAOYSA-N
XLogP4.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 90149823
2-(4-propan-2-ylphenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 27809887
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 8504159
6-(4-bromophenyl)-2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 121051142
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 78848115
1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone
CID 90163073
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 55733510) is 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(COc1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is MSFOSDYXOBWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O2/c23-18-4-1-16-12-19(5-2-15(16)11-18)31-14-21(30)29-9-7-28(8-10-29)20-6-3-17(13-27-20)22(24,25)26/h1-6,11-13H,7-10,14H2.
What are the key properties of 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 494.31 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55733510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).