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

C26H26ClF3N4O3 — CID 137005214

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

N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 137005214) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-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-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• PubChem CID: 137005214
• Molecular Formula: C26H26ClF3N4O3
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• SMILES: C[C@H](Oc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1
• InChI: InChI=1S/C26H26ClF3N4O3/c1-14(16-5-6-16)37-18-9-7-17(8-10-18)21-32-22(34-24(36)33-21)19-12-15(4-11-20(19)27)13-31-23(35)25(2,3)26(28,29)30/h4,7-12,14,16H,5-6,13H2,1-3H3,(H,31,35)(H,32,33,34,36)/t14-/m0/s1
• InChIKey: QJMSOTCUDRMHBA-AWEZNQCLSA-N
• XLogP: 5.53
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-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-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 137005214) is N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-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-[4-[(1S)-1-cyclopropylethoxy]phenyl]-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-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is C[C@H](Oc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1.

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

The InChIKey is QJMSOTCUDRMHBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-14(16-5-6-16)37-18-9-7-17(8-10-18)21-32-22(34-24(36)33-21)19-12-15(4-11-20(19)27)13-31-23(35)25(2,3)26(28,29)30/h4,7-12,14,16H,5-6,13H2,1-3H3,(H,31,35)(H,32,33,34,36)/t14-/m0/s1.

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

N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 534.97 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 137005214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).