4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C26H24ClF4N5O4 — CID 10054005

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 10054005) has the molecular formula C26H24ClF4N5O4 and a molecular weight of 581.95 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 10054005
• Molecular Formula: C26H24ClF4N5O4
• Molecular Weight: 581.95 g/mol
• Exact Mass: 581.15
• IUPAC Name: 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(N3CN(CCOC)CN(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)c(F)c2)ccn1
• InChI: InChI=1S/C26H24ClF4N5O4/c1-32-24(37)22-13-18(7-8-33-22)40-17-4-6-23(21(28)12-17)36-15-34(9-10-39-2)14-35(25(36)38)16-3-5-20(27)19(11-16)26(29,30)31/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,32,37)
• InChIKey: FBTCSQDKNUEZIZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.95
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 10054005) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(N3CN(CCOC)CN(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)c(F)c2)ccn1.

What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is FBTCSQDKNUEZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N5O4/c1-32-24(37)22-13-18(7-8-33-22)40-17-4-6-23(21(28)12-17)36-15-34(9-10-39-2)14-35(25(36)38)16-3-5-20(27)19(11-16)26(29,30)31/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,32,37).

What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 581.95 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 10054005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).