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

C25H18Cl2F6N2O3 — CID 86627636

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 86627636) has the molecular formula C25H18Cl2F6N2O3 and a molecular weight of 579.32 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 86627636
• Molecular Formula: C25H18Cl2F6N2O3
• Molecular Weight: 579.32 g/mol
• Exact Mass: 578.06
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(Cl)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/C25H18Cl2F6N2O3/c1-12-22(13-7-14(24(28,29)30)9-15(8-13)25(31,32)33)38-23(36)35(12)11-19-17(4-6-21(27)34-19)18-10-16(26)3-5-20(18)37-2/h3-10,12,22H,11H2,1-2H3/t12-,22-/m0/s1
• InChIKey: RBEFQKLKXMGZSU-YTEVENLXSA-N
• XLogP: 8.18
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.32
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 86627636) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(Cl)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 (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is RBEFQKLKXMGZSU-YTEVENLXSA-N. The full InChI is InChI=1S/C25H18Cl2F6N2O3/c1-12-22(13-7-14(24(28,29)30)9-15(8-13)25(31,32)33)38-23(36)35(12)11-19-17(4-6-21(27)34-19)18-10-16(26)3-5-20(18)37-2/h3-10,12,22H,11H2,1-2H3/t12-,22-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 579.32 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86627636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).