ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate

C16H21F3N4O3 — CID 5155959

IUPACethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c1-3-26-14(25)15(16(17,18)19,23-9-7-22(2)8-10-23)21-13(24)12-5-4-6-20-11-12/h4-6,11H,3,7-10H2,1-2H3,(H,21,24)
InChIKeyQGMCBKXSUCNDGY-UHFFFAOYSA-N
MW374.36 g/mol
LogP0.88
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate

ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 5155959) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate
PubChem CID5155959
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Nameethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c1-3-26-14(25)15(16(17,18)19,23-9-7-22(2)8-10-23)21-13(24)12-5-4-6-20-11-12/h4-6,11H,3,7-10H2,1-2H3,(H,21,24)
InChIKeyQGMCBKXSUCNDGY-UHFFFAOYSA-N
XLogP0.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate
CID 7745671
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate
CID 4167393
ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate
CID 778911
N-[3-(aminomethyl)pentan-3-yl]pyridine-3-carboxamide
CID 63767262
pyridine-3-carbohydrazide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161305630
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 94646302
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpropanoate
CID 59570548
N-[1-methyl-4-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 22981975

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate (CID 5155959) is ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1cccnc1)(N1CCN(C)CC1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is QGMCBKXSUCNDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-3-26-14(25)15(16(17,18)19,23-9-7-22(2)8-10-23)21-13(24)12-5-4-6-20-11-12/h4-6,11H,3,7-10H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 374.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 5155959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).