4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

C27H28F3N5O5 — CID 118301619

About 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 118301619) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 118301619
• Molecular Formula: C27H28F3N5O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.20
• IUPAC Name: 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C)c(C)cc3OCCNC(=O)C(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C27H28F3N5O5/c1-16-12-21(23(13-17(16)2)39-11-10-33-25(37)27(28,29)30)35-26(38)34-15-18-4-6-19(7-5-18)40-20-8-9-32-22(14-20)24(36)31-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,31,36)(H,33,37)(H2,34,35,38)
• InChIKey: XLVSHQKOQXGJSF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 130.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 118301619) is 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C)c(C)cc3OCCNC(=O)C(F)(F)F)cc2)ccn1.

What is the InChIKey of 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is XLVSHQKOQXGJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-16-12-21(23(13-17(16)2)39-11-10-33-25(37)27(28,29)30)35-26(38)34-15-18-4-6-19(7-5-18)40-20-8-9-32-22(14-20)24(36)31-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,31,36)(H,33,37)(H2,34,35,38).

What are the key properties of 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 118301619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).