2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide

C26H24F3N5O2 — CID 144640796

IUPAC2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1cc(-c2cccnc2)ccc1OCC(=O)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O2/c27-26(28,29)23-13-22(5-3-20(23)16-34-10-8-31-9-11-34)33-25(35)17-36-24-6-4-18(12-21(24)14-30)19-2-1-7-32-15-19/h1-7,12-13,15,31H,8-11,16-17H2,(H,33,35)
InChIKeyOYRLHTFVBUTJNB-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.06
Rot. Bonds7

About 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide

2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 144640796) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
PubChem CID144640796
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1cc(-c2cccnc2)ccc1OCC(=O)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O2/c27-26(28,29)23-13-22(5-3-20(23)16-34-10-8-31-9-11-34)33-25(35)17-36-24-6-4-18(12-21(24)14-30)19-2-1-7-32-15-19/h1-7,12-13,15,31H,8-11,16-17H2,(H,33,35)
InChIKeyOYRLHTFVBUTJNB-UHFFFAOYSA-N
XLogP4.06
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 144640770
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 135143383
2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
CID 144640695
5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
CID 127051998
1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine
CID 174836190
2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 144640722
N-pyridin-3-yl-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 75414453
3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524328
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078
2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146581398

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide (CID 144640796) is 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide is N#Cc1cc(-c2cccnc2)ccc1OCC(=O)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OYRLHTFVBUTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c27-26(28,29)23-13-22(5-3-20(23)16-34-10-8-31-9-11-34)33-25(35)17-36-24-6-4-18(12-21(24)14-30)19-2-1-7-32-15-19/h1-7,12-13,15,31H,8-11,16-17H2,(H,33,35).
What are the key properties of 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?
2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 495.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 144640796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).