[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate

C25H27ClF3N5O4 — CID 149157022

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate (PubChem CID 149157022) has the molecular formula C25H27ClF3N5O4 and a molecular weight of 553.97 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate
• PubChem CID: 149157022
• Molecular Formula: C25H27ClF3N5O4
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.17
• IUPAC Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCNCC(F)F)COC(=O)Nc1cc(-c2ccccc2)on1
• InChI: InChI=1S/C25H27ClF3N5O4/c1-34(24(35)31-13-17-8-5-9-19(27)23(17)26)18(10-11-30-14-21(28)29)15-37-25(36)32-22-12-20(38-33-22)16-6-3-2-4-7-16/h2-9,12,18,21,30H,10-11,13-15H2,1H3,(H,31,35)(H,32,33,36)/t18-/m0/s1
• InChIKey: RQJYJKFYZYDWPZ-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate?

The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate (CID 149157022) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCNCC(F)F)COC(=O)Nc1cc(-c2ccccc2)on1.

What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate?

The InChIKey is RQJYJKFYZYDWPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClF3N5O4/c1-34(24(35)31-13-17-8-5-9-19(27)23(17)26)18(10-11-30-14-21(28)29)15-37-25(36)32-22-12-20(38-33-22)16-6-3-2-4-7-16/h2-9,12,18,21,30H,10-11,13-15H2,1H3,(H,31,35)(H,32,33,36)/t18-/m0/s1.

What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate?

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate has a molecular weight of 553.97 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate is sourced from PubChem (CID 149157022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).