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

C28H24ClF6N3O3 — CID 56971377

About (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-chloro-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-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 56971377) has the molecular formula C28H24ClF6N3O3 and a molecular weight of 599.96 g/mol. Its IUPAC name is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-chloro-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-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 56971377
• Molecular Formula: C28H24ClF6N3O3
• Molecular Weight: 599.96 g/mol
• Exact Mass: 599.14
• IUPAC Name: (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(Cl)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/C28H24ClF6N3O3/c1-15-25(16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)41-26(39)38(15)14-22-20(5-7-24(36-22)37-8-3-9-37)21-13-19(29)4-6-23(21)40-2/h4-7,10-13,15,25H,3,8-9,14H2,1-2H3/t15-,25-/m0/s1
• InChIKey: ZIBWKYVKHHFADE-MQNRADLISA-N
• XLogP: 7.74
• 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	599.96
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-chloro-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-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 56971377) is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-chloro-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-chloro-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-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(Cl)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-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is ZIBWKYVKHHFADE-MQNRADLISA-N. The full InChI is InChI=1S/C28H24ClF6N3O3/c1-15-25(16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)41-26(39)38(15)14-22-20(5-7-24(36-22)37-8-3-9-37)21-13-19(29)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-chloro-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-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 599.96 g/mol, XLogP of 7.74, 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-chloro-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 56971377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).