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

C28H24F6IN3O3 — CID 86704603

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

(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 86704603) has the molecular formula C28H24F6IN3O3 and a molecular weight of 691.41 g/mol. Its IUPAC name is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 86704603
• Molecular Formula: C28H24F6IN3O3
• Molecular Weight: 691.41 g/mol
• Exact Mass: 691.08
• IUPAC Name: (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(I)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C28H24F6IN3O3/c1-15-25(16-10-17(27(29,30)31)12-18(11-16)28(32,33)34)41-26(39)38(15)14-22-20(5-7-24(36-22)37-8-3-9-37)21-13-19(35)4-6-23(21)40-2/h4-7,10-13,15,25H,3,8-9,14H2,1-2H3/t15-,25-/m0/s1
• InChIKey: XHVKVPSZFFPRNI-MQNRADLISA-N
• XLogP: 7.69
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.41
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 86704603) is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(I)cc1-c1ccc(N2CCC2)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)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is XHVKVPSZFFPRNI-MQNRADLISA-N. The full InChI is InChI=1S/C28H24F6IN3O3/c1-15-25(16-10-17(27(29,30)31)12-18(11-16)28(32,33)34)41-26(39)38(15)14-22-20(5-7-24(36-22)37-8-3-9-37)21-13-19(35)4-6-23(21)40-2/h4-7,10-13,15,25H,3,8-9,14H2,1-2H3/t15-,25-/m0/s1.

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

(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 691.41 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86704603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).