3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid

C28H23ClF6N2O5 — CID 131734393

About 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid

3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid (PubChem CID 131734393) has the molecular formula C28H23ClF6N2O5 and a molecular weight of 616.94 g/mol. Its IUPAC name is 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid
• PubChem CID: 131734393
• Molecular Formula: C28H23ClF6N2O5
• Molecular Weight: 616.94 g/mol
• Exact Mass: 616.12
• IUPAC Name: 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid
• SMILES: COc1ccc(CCC(=O)O)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C28H23ClF6N2O5/c1-14-25(16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)42-26(40)37(14)13-21-19(5-7-23(29)36-21)20-9-15(4-8-24(38)39)3-6-22(20)41-2/h3,5-7,9-12,14,25H,4,8,13H2,1-2H3,(H,38,39)/t14-,25-/m0/s1
• InChIKey: BATLHCRYRZQHOK-SXBQZSJRSA-N
• XLogP: 7.55
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.94
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

The IUPAC name of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid (CID 131734393) is 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

The canonical SMILES for 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

The InChIKey is BATLHCRYRZQHOK-SXBQZSJRSA-N. The full InChI is InChI=1S/C28H23ClF6N2O5/c1-14-25(16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)42-26(40)37(14)13-21-19(5-7-23(29)36-21)20-9-15(4-8-24(38)39)3-6-22(20)41-2/h3,5-7,9-12,14,25H,4,8,13H2,1-2H3,(H,38,39)/t14-,25-/m0/s1.

What are the key properties of 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 616.94 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 131734393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).