3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

C31H35F2N3O5S — CID 145483920

About 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 145483920) has the molecular formula C31H35F2N3O5S and a molecular weight of 599.70 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 145483920
• Molecular Formula: C31H35F2N3O5S
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.23
• IUPAC Name: 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccc(F)c(F)c2)C(=O)O1)Sc1ccc(CO)cc1
• InChI: InChI=1S/C31H35F2N3O5S/c1-20(2)16-35(42-24-11-8-22(19-37)9-12-24)17-28(38)27(14-21-6-4-3-5-7-21)34-30(39)29-18-36(31(40)41-29)23-10-13-25(32)26(33)15-23/h3-13,15,20,27-29,37-38H,14,16-19H2,1-2H3,(H,34,39)
• InChIKey: IVWDDITZZCYJPJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 145483920) is 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccc(F)c(F)c2)C(=O)O1)Sc1ccc(CO)cc1.

What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is IVWDDITZZCYJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O5S/c1-20(2)16-35(42-24-11-8-22(19-37)9-12-24)17-28(38)27(14-21-6-4-3-5-7-21)34-30(39)29-18-36(31(40)41-29)23-10-13-25(32)26(33)15-23/h3-13,15,20,27-29,37-38H,14,16-19H2,1-2H3,(H,34,39).

What are the key properties of 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?

3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 599.70 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-N-[3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 145483920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).