N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

C26H28F3N5O3 — CID 46833371

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H28F3N5O3/c1-18(35)34-12-10-33(11-13-34)14-15-37-24-7-6-21(17-22(24)23-8-9-30-32(23)2)31-25(36)19-4-3-5-20(16-19)26(27,28)29/h3-9,16-17H,10-15H2,1-2H3,(H,31,36)
InChIKeyMFTXZQJAGOEHOZ-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.90
Rot. Bonds7

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46833371) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46833371
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H28F3N5O3/c1-18(35)34-12-10-33(11-13-34)14-15-37-24-7-6-21(17-22(24)23-8-9-30-32(23)2)31-25(36)19-4-3-5-20(16-19)26(27,28)29/h3-9,16-17H,10-15H2,1-2H3,(H,31,36)
InChIKeyMFTXZQJAGOEHOZ-UHFFFAOYSA-N
XLogP3.90
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Temanogrel
CID 25177971
[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
1-(4-methoxyphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486657
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)urea
CID 45486658
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45486665
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486672
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 45486696
1-(4-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486713
1-(3,5-difluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486727
N-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-fluoro-benzamide
CID 46833074
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
1-(4-(2-(diethylamino)ethoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-fluorophenyl)urea
CID 45486732

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 46833371) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)CC1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MFTXZQJAGOEHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-18(35)34-12-10-33(11-13-34)14-15-37-24-7-6-21(17-22(24)23-8-9-30-32(23)2)31-25(36)19-4-3-5-20(16-19)26(27,28)29/h3-9,16-17H,10-15H2,1-2H3,(H,31,36).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 515.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46833371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).