methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C28H35F3N6O5 — CID 90426590

About methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 90426590) has the molecular formula C28H35F3N6O5 and a molecular weight of 592.62 g/mol. Its IUPAC name is methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 90426590
• Molecular Formula: C28H35F3N6O5
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.26
• IUPAC Name: methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(Nc2nc(-c3cc(OC[C@H](O)C(C)N)ccc3C(F)(F)F)nc(-c3c(C)noc3C)c2C)CC1
• InChI: InChI=1S/C28H35F3N6O5/c1-14-24(23-16(3)36-42-17(23)4)34-26(35-25(14)33-18-8-10-37(11-9-18)27(39)40-5)20-12-19(41-13-22(38)15(2)32)6-7-21(20)28(29,30)31/h6-7,12,15,18,22,38H,8-11,13,32H2,1-5H3,(H,33,34,35)/t15?,22-/m0/s1
• InChIKey: AFUMOCYNTQTFBE-CEISFSOZSA-N
• XLogP: 4.47
• TPSA: 148.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 90426590) is methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2nc(-c3cc(OC[C@H](O)C(C)N)ccc3C(F)(F)F)nc(-c3c(C)noc3C)c2C)CC1.

What is the InChIKey of methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is AFUMOCYNTQTFBE-CEISFSOZSA-N. The full InChI is InChI=1S/C28H35F3N6O5/c1-14-24(23-16(3)36-42-17(23)4)34-26(35-25(14)33-18-8-10-37(11-9-18)27(39)40-5)20-12-19(41-13-22(38)15(2)32)6-7-21(20)28(29,30)31/h6-7,12,15,18,22,38H,8-11,13,32H2,1-5H3,(H,33,34,35)/t15?,22-/m0/s1.

What are the key properties of methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 592.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90426590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).