2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide

C36H25F5N7O5+ — CID 123843045

About 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide

2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide (PubChem CID 123843045) has the molecular formula C36H25F5N7O5+ and a molecular weight of 730.63 g/mol. Its IUPAC name is 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
• PubChem CID: 123843045
• Molecular Formula: C36H25F5N7O5+
• Molecular Weight: 730.63 g/mol
• Exact Mass: 730.18
• IUPAC Name: 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
• SMILES: CNc1cc(NC(=O)c2cccc(F)c2)cc(Oc2cnc[n+](-c3ccc(OC(F)(F)F)cc3C(=O)Nc3cc(F)cc(Oc4cncnc4)c3)c2)c1
• InChI: InChI=1S/C36H24F5N7O5/c1-42-24-10-26(46-34(49)21-3-2-4-22(37)7-21)13-29(11-24)52-31-17-45-20-48(18-31)33-6-5-27(53-36(39,40)41)14-32(33)35(50)47-25-8-23(38)9-28(12-25)51-30-15-43-19-44-16-30/h2-20,42H,1H3,(H-,46,47,49,50)/p+1
• InChIKey: SFONRNXIJZRXQQ-UHFFFAOYSA-O
• XLogP: 7.46
• TPSA: 140.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.63
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?

The IUPAC name of 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide (CID 123843045) is 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?

The canonical SMILES for 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide is CNc1cc(NC(=O)c2cccc(F)c2)cc(Oc2cnc[n+](-c3ccc(OC(F)(F)F)cc3C(=O)Nc3cc(F)cc(Oc4cncnc4)c3)c2)c1.

What is the InChIKey of 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?

The InChIKey is SFONRNXIJZRXQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H24F5N7O5/c1-42-24-10-26(46-34(49)21-3-2-4-22(37)7-21)13-29(11-24)52-31-17-45-20-48(18-31)33-6-5-27(53-36(39,40)41)14-32(33)35(50)47-25-8-23(38)9-28(12-25)51-30-15-43-19-44-16-30/h2-20,42H,1H3,(H-,46,47,49,50)/p+1.

What are the key properties of 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?

2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 730.63 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 123843045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).