N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C26H29ClF3N5O3 — CID 137159643

About N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 137159643) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• PubChem CID: 137159643
• Molecular Formula: C26H29ClF3N5O3
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• SMILES: CCCCCCOc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cn1
• InChI: InChI=1S/C26H29ClF3N5O3/c1-4-5-6-7-12-38-20-11-9-17(15-31-20)21-33-22(35-24(37)34-21)18-13-16(8-10-19(18)27)14-32-23(36)25(2,3)26(28,29)30/h8-11,13,15H,4-7,12,14H2,1-3H3,(H,32,36)(H,33,34,35,37)
• InChIKey: DQLLBATVMRZNLE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The IUPAC name of N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 137159643) is N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

What is the SMILES notation for N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The canonical SMILES for N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is CCCCCCOc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cn1.

What is the InChIKey of N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The InChIKey is DQLLBATVMRZNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3/c1-4-5-6-7-12-38-20-11-9-17(15-31-20)21-33-22(35-24(37)34-21)18-13-16(8-10-19(18)27)14-32-23(36)25(2,3)26(28,29)30/h8-11,13,15H,4-7,12,14H2,1-3H3,(H,32,36)(H,33,34,35,37).

What are the key properties of N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 552.00 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 137159643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).