4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H30F3N5O4 — CID 90290773

About 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 90290773) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 90290773
• Molecular Formula: C28H30F3N5O4
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.22
• IUPAC Name: 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: C=C(O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1
• InChI: InChI=1S/C28H30F3N5O4/c1-17(37)14-18-4-7-21(8-5-18)40-26-22(28(29,30)31)16-32-27(35-26)34-23-9-6-19(15-24(23)39-3)25(38)33-20-10-12-36(2)13-11-20/h4-9,15-16,20,37H,1,10-14H2,2-3H3,(H,33,38)(H,32,34,35)
• InChIKey: NIEIYRSYXDOCMZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 90290773) is 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is C=C(O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1.

What is the InChIKey of 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is NIEIYRSYXDOCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-17(37)14-18-4-7-21(8-5-18)40-26-22(28(29,30)31)16-32-27(35-26)34-23-9-6-19(15-24(23)39-3)25(38)33-20-10-12-36(2)13-11-20/h4-9,15-16,20,37H,1,10-14H2,2-3H3,(H,33,38)(H,32,34,35).

What are the key properties of 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 557.57 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 90290773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).