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

C25H27ClF3N5O4 — CID 137159664

About N-[[4-chloro-3-[4-[6-(4-methoxybutoxy)-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-(4-methoxybutoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 137159664) has the molecular formula C25H27ClF3N5O4 and a molecular weight of 553.97 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[6-(4-methoxybutoxy)-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-(4-methoxybutoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• PubChem CID: 137159664
• Molecular Formula: C25H27ClF3N5O4
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.17
• IUPAC Name: N-[[4-chloro-3-[4-[6-(4-methoxybutoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• SMILES: COCCCCOc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cn1
• InChI: InChI=1S/C25H27ClF3N5O4/c1-24(2,25(27,28)29)22(35)31-13-15-6-8-18(26)17(12-15)21-32-20(33-23(36)34-21)16-7-9-19(30-14-16)38-11-5-4-10-37-3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,31,35)(H,32,33,34,36)
• InChIKey: BIXYJESGTHQWQG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-methoxybutoxy)-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-(4-methoxybutoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 137159664) is N-[[4-chloro-3-[4-[6-(4-methoxybutoxy)-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-(4-methoxybutoxy)-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-(4-methoxybutoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is COCCCCOc1ccc(-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-(4-methoxybutoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The InChIKey is BIXYJESGTHQWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O4/c1-24(2,25(27,28)29)22(35)31-13-15-6-8-18(26)17(12-15)21-32-20(33-23(36)34-21)16-7-9-19(30-14-16)38-11-5-4-10-37-3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,31,35)(H,32,33,34,36).

What are the key properties of N-[[4-chloro-3-[4-[6-(4-methoxybutoxy)-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-(4-methoxybutoxy)-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 553.97 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[4-[6-(4-methoxybutoxy)-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 137159664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).