3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C26H26F3N5O5 — CID 58522528

IUPAC3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOCCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1
InChIInChI=1S/C26H26F3N5O5/c1-34-14-16-6-4-7-19(21(16)24(34)36)39-23-17(26(27,28)29)13-31-25(33-23)32-18-9-8-15(12-20(18)38-3)22(35)30-10-5-11-37-2/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyLLCHVPCYNGGXOO-UHFFFAOYSA-N
MW545.52 g/mol
LogP4.39
Rot. Bonds10

About 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522528) has the molecular formula C26H26F3N5O5 and a molecular weight of 545.52 g/mol. Its IUPAC name is 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522528
Molecular FormulaC26H26F3N5O5
Molecular Weight545.52 g/mol
Exact Mass545.19
IUPAC Name3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOCCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1
InChIInChI=1S/C26H26F3N5O5/c1-34-14-16-6-4-7-19(21(16)24(34)36)39-23-17(26(27,28)29)13-31-25(33-23)32-18-9-8-15(12-20(18)38-3)22(35)30-10-5-11-37-2/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyLLCHVPCYNGGXOO-UHFFFAOYSA-N
XLogP4.39
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522528) is 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COCCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.
What is the InChIKey of 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is LLCHVPCYNGGXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O5/c1-34-14-16-6-4-7-19(21(16)24(34)36)39-23-17(26(27,28)29)13-31-25(33-23)32-18-9-8-15(12-20(18)38-3)22(35)30-10-5-11-37-2/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,30,35)(H,31,32,33).
What are the key properties of 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 545.52 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).