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

C24H27ClFN5O6 — CID 70645174

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

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(1,3-dihydroxypropan-2-yl)acetamide (PubChem CID 70645174) has the molecular formula C24H27ClFN5O6 and a molecular weight of 535.96 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-(1,3-dihydroxypropan-2-yl)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-(1,3-dihydroxypropan-2-yl)acetamide
• PubChem CID: 70645174
• Molecular Formula: C24H27ClFN5O6
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(1,3-dihydroxypropan-2-yl)acetamide
• SMILES: CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)NC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C24H27ClFN5O6/c1-14(2)37-20-8-7-17(9-19(20)26)28-22-29-23(35)31(11-21(34)27-18(12-32)13-33)24(36)30(22)10-15-3-5-16(25)6-4-15/h3-9,14,18,32-33H,10-13H2,1-2H3,(H,27,34)(H,28,29,35)
• InChIKey: QLEUXCJJSFSQEI-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 147.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(1,3-dihydroxypropan-2-yl)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-(1,3-dihydroxypropan-2-yl)acetamide (CID 70645174) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(1,3-dihydroxypropan-2-yl)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-(1,3-dihydroxypropan-2-yl)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-(1,3-dihydroxypropan-2-yl)acetamide is CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)NC(CO)CO)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-(1,3-dihydroxypropan-2-yl)acetamide?

The InChIKey is QLEUXCJJSFSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O6/c1-14(2)37-20-8-7-17(9-19(20)26)28-22-29-23(35)31(11-21(34)27-18(12-32)13-33)24(36)30(22)10-15-3-5-16(25)6-4-15/h3-9,14,18,32-33H,10-13H2,1-2H3,(H,27,34)(H,28,29,35).

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-(1,3-dihydroxypropan-2-yl)acetamide?

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(1,3-dihydroxypropan-2-yl)acetamide has a molecular weight of 535.96 g/mol, XLogP of 1.25, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-(1,3-dihydroxypropan-2-yl)acetamide is sourced from PubChem (CID 70645174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).