6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C24H23F3N4O5 — CID 85470230

About 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 85470230) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 85470230
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• SMILES: CC(C)(CO)[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(N)=O
• InChI: InChI=1S/C24H23F3N4O5/c1-23(2,12-32)19(21(29)34)36-18-11-17(20(28)33)30-22(31-18)13-3-7-15(8-4-13)35-16-9-5-14(6-10-16)24(25,26)27/h3-11,19,32H,12H2,1-2H3,(H2,28,33)(H2,29,34)/t19-/m1/s1
• InChIKey: ODSZFQHQRRQFNI-LJQANCHMSA-N
• XLogP: 3.30
• TPSA: 150.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 85470230) is 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is CC(C)(CO)[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(N)=O.

What is the InChIKey of 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The InChIKey is ODSZFQHQRRQFNI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-23(2,12-32)19(21(29)34)36-18-11-17(20(28)33)30-22(31-18)13-3-7-15(8-4-13)35-16-9-5-14(6-10-16)24(25,26)27/h3-11,19,32H,12H2,1-2H3,(H2,28,33)(H2,29,34)/t19-/m1/s1.

What are the key properties of 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 85470230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).