5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide

C27H25ClFN3O4 — CID 42841343

About 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide

5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 42841343) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 42841343
• Molecular Formula: C27H25ClFN3O4
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.15
• IUPAC Name: 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CCCC(=O)Nc1cccc(C2OC(=O)N(Cc3cccc(Cl)c3)C2C(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C27H25ClFN3O4/c1-2-5-23(33)30-22-9-4-7-18(15-22)25-24(26(34)31-21-12-10-20(29)11-13-21)32(27(35)36-25)16-17-6-3-8-19(28)14-17/h3-4,6-15,24-25H,2,5,16H2,1H3,(H,30,33)(H,31,34)
• InChIKey: BPHZRXUWEDIMSR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide (CID 42841343) is 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide is CCCC(=O)Nc1cccc(C2OC(=O)N(Cc3cccc(Cl)c3)C2C(=O)Nc2ccc(F)cc2)c1.

What is the InChIKey of 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is BPHZRXUWEDIMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c1-2-5-23(33)30-22-9-4-7-18(15-22)25-24(26(34)31-21-12-10-20(29)11-13-21)32(27(35)36-25)16-17-6-3-8-19(28)14-17/h3-4,6-15,24-25H,2,5,16H2,1H3,(H,30,33)(H,31,34).

What are the key properties of 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(butanoylamino)phenyl]-3-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 42841343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).