3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

C22H25ClF4N4O4 — CID 90417339

About 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 90417339) has the molecular formula C22H25ClF4N4O4 and a molecular weight of 520.91 g/mol. Its IUPAC name is 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
• PubChem CID: 90417339
• Molecular Formula: C22H25ClF4N4O4
• Molecular Weight: 520.91 g/mol
• Exact Mass: 520.15
• IUPAC Name: 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
• SMILES: C[C@H](Nc1nc(Cl)cc(N2C(=O)OCC2[C@@H](C)OC(C)(C)C)n1)c1ccc(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C22H25ClF4N4O4/c1-11(13-6-7-16(14(24)8-13)35-22(25,26)27)28-19-29-17(23)9-18(30-19)31-15(10-33-20(31)32)12(2)34-21(3,4)5/h6-9,11-12,15H,10H2,1-5H3,(H,28,29,30)/t11-,12+,15?/m0/s1
• InChIKey: YKSPGHHFHZEQJZ-VPUIJTBTSA-N
• XLogP: 5.87
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (CID 90417339) is 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nc(Cl)cc(N2C(=O)OCC2[C@@H](C)OC(C)(C)C)n1)c1ccc(OC(F)(F)F)c(F)c1.

What is the InChIKey of 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?

The InChIKey is YKSPGHHFHZEQJZ-VPUIJTBTSA-N. The full InChI is InChI=1S/C22H25ClF4N4O4/c1-11(13-6-7-16(14(24)8-13)35-22(25,26)27)28-19-29-17(23)9-18(30-19)31-15(10-33-20(31)32)12(2)34-21(3,4)5/h6-9,11-12,15H,10H2,1-5H3,(H,28,29,30)/t11-,12+,15?/m0/s1.

What are the key properties of 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?

3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 520.91 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-2-[[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90417339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).