3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide

C26H26F3N5O3 — CID 90459849

IUPAC3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4)cn3)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C26H26F3N5O3/c1-33-11-13-34(14-12-33)17-24(35)31-21-15-19(7-9-22(21)37-26(27,28)29)25(36)32-23-10-8-20(16-30-23)18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)(H,30,32,36)
InChIKeyRXFARYKWAYLJON-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.09
Rot. Bonds7

About 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide

3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide (PubChem CID 90459849) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide
PubChem CID90459849
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4)cn3)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C26H26F3N5O3/c1-33-11-13-34(14-12-33)17-24(35)31-21-15-19(7-9-22(21)37-26(27,28)29)25(36)32-23-10-8-20(16-30-23)18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)(H,30,32,36)
InChIKeyRXFARYKWAYLJON-UHFFFAOYSA-N
XLogP4.09
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide (CID 90459849) is 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide is CN1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4)cn3)ccc2OC(F)(F)F)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is RXFARYKWAYLJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-33-11-13-34(14-12-33)17-24(35)31-21-15-19(7-9-22(21)37-26(27,28)29)25(36)32-23-10-8-20(16-30-23)18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)(H,30,32,36).
What are the key properties of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 513.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90459849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).