1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone

C13H15ClF3N3O — CID 71627819

IUPAC1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H15ClF3N3O/c1-9(21)20-4-2-19(3-5-20)8-12-11(14)6-10(7-18-12)13(15,16)17/h6-7H,2-5,8H2,1H3
InChIKeyQFHSCEGZCRLYRB-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.42
Rot. Bonds2

About 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 71627819) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
PubChem CID71627819
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H15ClF3N3O/c1-9(21)20-4-2-19(3-5-20)8-12-11(14)6-10(7-18-12)13(15,16)17/h6-7H,2-5,8H2,1H3
InChIKeyQFHSCEGZCRLYRB-UHFFFAOYSA-N
XLogP2.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162536618
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]acetamide
CID 3294419
1-acetyl-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 110208637
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 66989884
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methylpiperazin-1-yl)acetamide
CID 3655511
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2768197
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclopropylacetamide
CID 1491758
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 112827228
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 133293899
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide
CID 4679895
N',2-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetohydrazide
CID 5144250

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 71627819) is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is QFHSCEGZCRLYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-9(21)20-4-2-19(3-5-20)8-12-11(14)6-10(7-18-12)13(15,16)17/h6-7H,2-5,8H2,1H3.
What are the key properties of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 321.73 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71627819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).