4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

C24H25FN2O6 — CID 158702906

About 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (PubChem CID 158702906) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
• PubChem CID: 158702906
• Molecular Formula: C24H25FN2O6
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.17
• IUPAC Name: 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc([C@@H](O)CO)c(F)c2)cc1
• InChI: InChI=1S/C24H25FN2O6/c1-24(21(31)14-29,23(33)26-2)27(3)22(32)17-9-6-15(7-10-17)4-5-16-8-11-18(19(25)12-16)20(30)13-28/h6-12,20,28-30H,13-14H2,1-3H3,(H,26,33)/t20-,24+/m0/s1
• InChIKey: YVSLMXKETSZLIF-GBXCKJPGSA-N
• XLogP: 0.39
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

The IUPAC name of 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (CID 158702906) is 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

The canonical SMILES for 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc([C@@H](O)CO)c(F)c2)cc1.

What is the InChIKey of 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

The InChIKey is YVSLMXKETSZLIF-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-24(21(31)14-29,23(33)26-2)27(3)22(32)17-9-6-15(7-10-17)4-5-16-8-11-18(19(25)12-16)20(30)13-28/h6-12,20,28-30H,13-14H2,1-3H3,(H,26,33)/t20-,24+/m0/s1.

What are the key properties of 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide has a molecular weight of 456.47 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 158702906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).