3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C21H21ClFN3O2 — CID 112764465

About 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 112764465) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 112764465
• Molecular Formula: C21H21ClFN3O2
• Molecular Weight: 401.87 g/mol
• Exact Mass: 401.13
• IUPAC Name: 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(c1cccc(F)c1)N(C)C
• InChI: InChI=1S/C21H21ClFN3O2/c1-13-19(20(25-28-13)16-9-4-5-10-17(16)22)21(27)24-12-18(26(2)3)14-7-6-8-15(23)11-14/h4-11,18H,12H2,1-3H3,(H,24,27)
• InChIKey: ZFNCKEDXMPBPRZ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.87
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 112764465) is 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(c1cccc(F)c1)N(C)C.

What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is ZFNCKEDXMPBPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-13-19(20(25-28-13)16-9-4-5-10-17(16)22)21(27)24-12-18(26(2)3)14-7-6-8-15(23)11-14/h4-11,18H,12H2,1-3H3,(H,24,27).

What are the key properties of 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 112764465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).