N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C39H45F4N5O9 — CID 118226090

About N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 118226090) has the molecular formula C39H45F4N5O9 and a molecular weight of 803.81 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
• PubChem CID: 118226090
• Molecular Formula: C39H45F4N5O9
• Molecular Weight: 803.81 g/mol
• Exact Mass: 803.32
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
• SMILES: O=C(NCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1)c1ccc(F)cc1
• InChI: InChI=1S/C39H45F4N5O9/c40-32-6-4-29(5-7-32)37(49)44-12-14-51-16-18-53-20-22-55-24-25-56-23-21-54-19-17-52-15-13-45-38(50)31-3-1-2-30(26-31)35-27-36(47-28-46-35)48-33-8-10-34(11-9-33)57-39(41,42)43/h1-11,26-28H,12-25H2,(H,44,49)(H,45,50)(H,46,47,48)
• InChIKey: SIGGPALEGILSHI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 160.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.81
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 118226090) is N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is O=C(NCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1)c1ccc(F)cc1.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

The InChIKey is SIGGPALEGILSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F4N5O9/c40-32-6-4-29(5-7-32)37(49)44-12-14-51-16-18-53-20-22-55-24-25-56-23-21-54-19-17-52-15-13-45-38(50)31-3-1-2-30(26-31)35-27-36(47-28-46-35)48-33-8-10-34(11-9-33)57-39(41,42)43/h1-11,26-28H,12-25H2,(H,44,49)(H,45,50)(H,46,47,48).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 803.81 g/mol, XLogP of 5.18, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 118226090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).