1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea

C13H18F3N4O+ — CID 7470004

IUPAC1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[NH+]1CCN(NC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N4O/c1-19-6-8-20(9-7-19)18-12(21)17-11-5-3-2-4-10(11)13(14,15)16/h2-5H,6-9H2,1H3,(H2,17,18,21)/p+1
InChIKeyBOMFDNADIQUIJB-UHFFFAOYSA-O
MW303.31 g/mol
LogP0.57
Rot. Bonds2

About 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 7470004) has the molecular formula C13H18F3N4O+ and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID7470004
Molecular FormulaC13H18F3N4O+
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[NH+]1CCN(NC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N4O/c1-19-6-8-20(9-7-19)18-12(21)17-11-5-3-2-4-10(11)13(14,15)16/h2-5H,6-9H2,1H3,(H2,17,18,21)/p+1
InChIKeyBOMFDNADIQUIJB-UHFFFAOYSA-O
XLogP0.57
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-piperidin-1-ylacetamide
CID 27100580
2-[azepan-1-ylsulfonyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30287064
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
2-[acetyl(cyclopentyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 7470004) is 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea is C[NH+]1CCN(NC(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BOMFDNADIQUIJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17F3N4O/c1-19-6-8-20(9-7-19)18-12(21)17-11-5-3-2-4-10(11)13(14,15)16/h2-5H,6-9H2,1H3,(H2,17,18,21)/p+1.
What are the key properties of 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 303.31 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 7470004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).