3-[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 90901279

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

3-[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 90901279) has the molecular formula C26H24ClF4N5O4 and a molecular weight of 581.95 g/mol. Its IUPAC name is 3-[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: 3-[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: 90901279
• Molecular Formula: C26H24ClF4N5O4
• Molecular Weight: 581.95 g/mol
• Exact Mass: 581.15
• IUPAC Name: 3-[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)c1ncccc1Oc1ccc(N2CN(CCOC)CN(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)c(F)c1
• InChI: InChI=1S/C26H24ClF4N5O4/c1-32-24(37)23-22(4-3-9-33-23)40-17-6-8-21(20(28)13-17)36-15-34(10-11-39-2)14-35(25(36)38)16-5-7-19(27)18(12-16)26(29,30)31/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,32,37)
• InChIKey: WINXAWRCHBBHST-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 3-[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 3-[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 90901279) is 3-[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 3-[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 3-[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)c1ncccc1Oc1ccc(N2CN(CCOC)CN(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)c(F)c1.

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

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

3-[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 3-[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 90901279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).