(2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide

C25H26ClF3N4O3 — CID 137053331

About (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide

(2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (PubChem CID 137053331) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
• PubChem CID: 137053331
• Molecular Formula: C25H26ClF3N4O3
• Molecular Weight: 522.96 g/mol
• Exact Mass: 522.16
• IUPAC Name: (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
• SMILES: CO[C@](C)(C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(C(C)(C)C)c3)nc(=O)[nH]2)c1)C(F)(F)F
• InChI: InChI=1S/C25H26ClF3N4O3/c1-23(2,3)16-8-6-7-15(12-16)19-31-20(33-22(35)32-19)17-11-14(9-10-18(17)26)13-30-21(34)24(4,36-5)25(27,28)29/h6-12H,13H2,1-5H3,(H,30,34)(H,31,32,33,35)/t24-/m1/s1
• InChIKey: CTPWKAIKJYRLSV-XMMPIXPASA-N
• XLogP: 5.03
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?

The IUPAC name of (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (CID 137053331) is (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.

What is the SMILES notation for (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?

The canonical SMILES for (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide is CO[C@](C)(C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(C(C)(C)C)c3)nc(=O)[nH]2)c1)C(F)(F)F.

What is the InChIKey of (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?

The InChIKey is CTPWKAIKJYRLSV-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26ClF3N4O3/c1-23(2,3)16-8-6-7-15(12-16)19-31-20(33-22(35)32-19)17-11-14(9-10-18(17)26)13-30-21(34)24(4,36-5)25(27,28)29/h6-12H,13H2,1-5H3,(H,30,34)(H,31,32,33,35)/t24-/m1/s1.

What are the key properties of (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?

(2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide has a molecular weight of 522.96 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 137053331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).