[2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C13H17F3N4O — CID 115737872

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C(CN)C1
InChIInChI=1S/C13H17F3N4O/c1-19-4-5-20(10(6-17)8-19)12(21)11-3-2-9(7-18-11)13(14,15)16/h2-3,7,10H,4-6,8,17H2,1H3
InChIKeyXOVQQJWSSOMIRJ-UHFFFAOYSA-N
MW302.30 g/mol
LogP0.82
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 115737872) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID115737872
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C(CN)C1
InChIInChI=1S/C13H17F3N4O/c1-19-4-5-20(10(6-17)8-19)12(21)11-3-2-9(7-18-11)13(14,15)16/h2-3,7,10H,4-6,8,17H2,1H3
InChIKeyXOVQQJWSSOMIRJ-UHFFFAOYSA-N
XLogP0.82
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115577232
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;dihydrochloride
CID 119464987
[2-(aminomethyl)-4-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 80503980
(4-amino-3-methylpiperidin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737426
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 104982835
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80504967
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 80504912
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80504994
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 115737872) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is CN1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is XOVQQJWSSOMIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-19-4-5-20(10(6-17)8-19)12(21)11-3-2-9(7-18-11)13(14,15)16/h2-3,7,10H,4-6,8,17H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 302.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 115737872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).