(4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid

C22H17Cl2F4N3O5 — CID 135321956

About (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid

(4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid (PubChem CID 135321956) has the molecular formula C22H17Cl2F4N3O5 and a molecular weight of 550.29 g/mol. Its IUPAC name is (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid
• PubChem CID: 135321956
• Molecular Formula: C22H17Cl2F4N3O5
• Molecular Weight: 550.29 g/mol
• Exact Mass: 549.05
• IUPAC Name: (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid
• 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)O)C1
• InChI: InChI=1S/C22H17Cl2F4N3O5/c1-10-4-11(2-3-14(10)19(32)29-13-8-31(20(33)34)35-9-13)17-7-21(36-30-17,22(26,27)28)12-5-15(23)18(25)16(24)6-12/h2-6,13H,7-9H2,1H3,(H,29,32)(H,33,34)/t13-,21+/m1/s1
• InChIKey: BMDUTWCXKURSLQ-ASSNKEHSSA-N
• XLogP: 5.05
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.29
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid (CID 135321956) is (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid.

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

The canonical SMILES for (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid 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)O)C1.

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

The InChIKey is BMDUTWCXKURSLQ-ASSNKEHSSA-N. The full InChI is InChI=1S/C22H17Cl2F4N3O5/c1-10-4-11(2-3-14(10)19(32)29-13-8-31(20(33)34)35-9-13)17-7-21(36-30-17,22(26,27)28)12-5-15(23)18(25)16(24)6-12/h2-6,13H,7-9H2,1H3,(H,29,32)(H,33,34)/t13-,21+/m1/s1.

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

(4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid has a molecular weight of 550.29 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid is sourced from PubChem (CID 135321956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).