tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate

C26H25Cl2F4N3O5 — CID 140907689

About tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate

tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate (PubChem CID 140907689) has the molecular formula C26H25Cl2F4N3O5 and a molecular weight of 606.40 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate
• PubChem CID: 140907689
• Molecular Formula: C26H25Cl2F4N3O5
• Molecular Weight: 606.40 g/mol
• Exact Mass: 605.11
• IUPAC Name: tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate
• SMILES: Cc1cc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CON(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H25Cl2F4N3O5/c1-13-7-14(5-6-17(13)22(36)33-16-11-35(38-12-16)23(37)39-24(2,3)4)20-10-25(40-34-20,26(30,31)32)15-8-18(27)21(29)19(28)9-15/h5-9,16H,10-12H2,1-4H3,(H,33,36)/t16-,25-/m0/s1
• InChIKey: SPXNGQDEMTZXGP-LMKMVOKYSA-N
• XLogP: 6.30
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.40
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate (CID 140907689) is tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate is Cc1cc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CON(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate?

The InChIKey is SPXNGQDEMTZXGP-LMKMVOKYSA-N. The full InChI is InChI=1S/C26H25Cl2F4N3O5/c1-13-7-14(5-6-17(13)22(36)33-16-11-35(38-12-16)23(37)39-24(2,3)4)20-10-25(40-34-20,26(30,31)32)15-8-18(27)21(29)19(28)9-15/h5-9,16H,10-12H2,1-4H3,(H,33,36)/t16-,25-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate?

tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate has a molecular weight of 606.40 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 140907689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).