(4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one

C22H20ClF3N6O4 — CID 86299638

About (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one (PubChem CID 86299638) has the molecular formula C22H20ClF3N6O4 and a molecular weight of 524.89 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 86299638
• Molecular Formula: C22H20ClF3N6O4
• Molecular Weight: 524.89 g/mol
• Exact Mass: 524.12
• IUPAC Name: (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one
• SMILES: C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1nc(-c2ccc(Cl)c(OC(F)(F)F)c2)no1
• InChI: InChI=1S/C22H20ClF3N6O4/c1-11(18-30-17(31-36-18)12-3-6-14(23)15(9-12)35-22(24,25)26)28-19-27-8-7-16(29-19)32-20(33)34-10-21(32,2)13-4-5-13/h3,6-9,11,13H,4-5,10H2,1-2H3,(H,27,28,29)/t11-,21+/m0/s1
• InChIKey: TVWJHFCGNIRRIQ-WIUDPPPLSA-N
• XLogP: 5.38
• TPSA: 115.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.89
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one (CID 86299638) is (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1nc(-c2ccc(Cl)c(OC(F)(F)F)c2)no1.

What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is TVWJHFCGNIRRIQ-WIUDPPPLSA-N. The full InChI is InChI=1S/C22H20ClF3N6O4/c1-11(18-30-17(31-36-18)12-3-6-14(23)15(9-12)35-22(24,25)26)28-19-27-8-7-16(29-19)32-20(33)34-10-21(32,2)13-4-5-13/h3,6-9,11,13H,4-5,10H2,1-2H3,(H,27,28,29)/t11-,21+/m0/s1.

What are the key properties of (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one?

(4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 524.89 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[2-[[(1S)-1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86299638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).