2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide

C23H25ClFN5O5 — CID 70645179

About 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 70645179) has the molecular formula C23H25ClFN5O5 and a molecular weight of 505.93 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 70645179
• Molecular Formula: C23H25ClFN5O5
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)NCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C23H25ClFN5O5/c1-14(2)35-19-8-7-17(11-18(19)25)27-21-28-22(33)30(13-20(32)26-9-10-31)23(34)29(21)12-15-3-5-16(24)6-4-15/h3-8,11,14,31H,9-10,12-13H2,1-2H3,(H,26,32)(H,27,28,33)
• InChIKey: ORMVFHWWSZHFJA-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 127.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide (CID 70645179) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide is CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)NCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F.

What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is ORMVFHWWSZHFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O5/c1-14(2)35-19-8-7-17(11-18(19)25)27-21-28-22(33)30(13-20(32)26-9-10-31)23(34)29(21)12-15-3-5-16(24)6-4-15/h3-8,11,14,31H,9-10,12-13H2,1-2H3,(H,26,32)(H,27,28,33).

What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 505.93 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 70645179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).