methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate

C24H23ClF3N3O5 — CID 123152243

About methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate

methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 123152243) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 g/mol. Its IUPAC name is methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 123152243
• Molecular Formula: C24H23ClF3N3O5
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.13
• IUPAC Name: methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)N1COCC1C(=O)N(c1cccc(F)c1)C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl
• InChI: InChI=1S/C24H23ClF3N3O5/c1-35-23(34)30-13-36-12-19(30)22(33)31(16-6-4-5-14(26)9-16)20(17-7-2-3-8-18(17)25)21(32)29-15-10-24(27,28)11-15/h2-9,15,19-20H,10-13H2,1H3,(H,29,32)
• InChIKey: YVONJAIOSAVITF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate (CID 123152243) is methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate is COC(=O)N1COCC1C(=O)N(c1cccc(F)c1)C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl.

What is the InChIKey of methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is YVONJAIOSAVITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5/c1-35-23(34)30-13-36-12-19(30)22(33)31(16-6-4-5-14(26)9-16)20(17-7-2-3-8-18(17)25)21(32)29-15-10-24(27,28)11-15/h2-9,15,19-20H,10-13H2,1H3,(H,29,32).

What are the key properties of methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate?

methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 525.91 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123152243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).