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

C27H30ClF3N4O3 — CID 136965018

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

N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 136965018) has the molecular formula C27H30ClF3N4O3 and a molecular weight of 551.01 g/mol. Its IUPAC name is N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• PubChem CID: 136965018
• Molecular Formula: C27H30ClF3N4O3
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.20
• IUPAC Name: N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• SMILES: CC(C)(C)COc1ccc(-c2nc(-c3cc(CCNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1
• InChI: InChI=1S/C27H30ClF3N4O3/c1-25(2,3)15-38-18-9-7-17(8-10-18)21-33-22(35-24(37)34-21)19-14-16(6-11-20(19)28)12-13-32-23(36)26(4,5)27(29,30)31/h6-11,14H,12-13,15H2,1-5H3,(H,32,36)(H,33,34,35,37)
• InChIKey: JZLOJFZARZUDBB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The IUPAC name of N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 136965018) is N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is CC(C)(C)COc1ccc(-c2nc(-c3cc(CCNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1.

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

The InChIKey is JZLOJFZARZUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O3/c1-25(2,3)15-38-18-9-7-17(8-10-18)21-33-22(35-24(37)34-21)19-14-16(6-11-20(19)28)12-13-32-23(36)26(4,5)27(29,30)31/h6-11,14H,12-13,15H2,1-5H3,(H,32,36)(H,33,34,35,37).

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

N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 551.01 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 136965018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).