4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide

C28H30F3N5O5 — CID 134301569

About 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide

4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide (PubChem CID 134301569) has the molecular formula C28H30F3N5O5 and a molecular weight of 573.57 g/mol. Its IUPAC name is 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
• PubChem CID: 134301569
• Molecular Formula: C28H30F3N5O5
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.22
• IUPAC Name: 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CN(C)C)c2C=O)n1
• InChI: InChI=1S/C28H30F3N5O5/c1-36(2)15-18-5-4-6-23(20(18)16-37)41-26-21(28(29,30)31)14-32-27(35-26)34-22-8-7-17(13-24(22)39-3)25(38)33-19-9-11-40-12-10-19/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,33,38)(H,32,34,35)
• InChIKey: ZUZDOAREJKKQOR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

The IUPAC name of 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide (CID 134301569) is 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

The canonical SMILES for 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide is COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CN(C)C)c2C=O)n1.

What is the InChIKey of 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

The InChIKey is ZUZDOAREJKKQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O5/c1-36(2)15-18-5-4-6-23(20(18)16-37)41-26-21(28(29,30)31)14-32-27(35-26)34-22-8-7-17(13-24(22)39-3)25(38)33-19-9-11-40-12-10-19/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,33,38)(H,32,34,35).

What are the key properties of 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide has a molecular weight of 573.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 134301569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).