(4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C27H27ClF3N5O4 — CID 118028826

About (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118028826) has the molecular formula C27H27ClF3N5O4 and a molecular weight of 577.99 g/mol. Its IUPAC name is (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 118028826
• Molecular Formula: C27H27ClF3N5O4
• Molecular Weight: 577.99 g/mol
• Exact Mass: 577.17
• IUPAC Name: (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: COc1ncc(Cl)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C27H27ClF3N5O4/c1-15-8-17(10-18(9-15)27(29,30)31)23-16(2)36(26(37)40-23)14-22-21(20-11-19(28)12-32-24(20)38-3)13-33-25(34-22)35-4-6-39-7-5-35/h8-13,16,23H,4-7,14H2,1-3H3/t16-,23-/m0/s1
• InChIKey: WVALIJVTNQZVKJ-HJPURHCSSA-N
• XLogP: 5.45
• TPSA: 89.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.99
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118028826) is (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COc1ncc(Cl)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is WVALIJVTNQZVKJ-HJPURHCSSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4/c1-15-8-17(10-18(9-15)27(29,30)31)23-16(2)36(26(37)40-23)14-22-21(20-11-19(28)12-32-24(20)38-3)13-33-25(34-22)35-4-6-39-7-5-35/h8-13,16,23H,4-7,14H2,1-3H3/t16-,23-/m0/s1.

What are the key properties of (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 577.99 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118028826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).