1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate

C29H27F3N4O6S — CID 59533429

About 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate (PubChem CID 59533429) has the molecular formula C29H27F3N4O6S and a molecular weight of 616.62 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate
• PubChem CID: 59533429
• Molecular Formula: C29H27F3N4O6S
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.16
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27F3N4O6S/c1-16-21(39-2)10-9-19-23(16)34-24(26-33-22(15-43-26)29(30,31)32)35-25(19)42-18-11-12-36(20(13-18)27(37)40-3)28(38)41-14-17-7-5-4-6-8-17/h4-10,15,18,20H,11-14H2,1-3H3/t18-,20-/m0/s1
• InChIKey: CAKAKXQEFDNUCH-ICSRJNTNSA-N
• XLogP: 5.81
• TPSA: 112.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate (CID 59533429) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate?

The InChIKey is CAKAKXQEFDNUCH-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H27F3N4O6S/c1-16-21(39-2)10-9-19-23(16)34-24(26-33-22(15-43-26)29(30,31)32)35-25(19)42-18-11-12-36(20(13-18)27(37)40-3)28(38)41-14-17-7-5-4-6-8-17/h4-10,15,18,20H,11-14H2,1-3H3/t18-,20-/m0/s1.

What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate?

1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate has a molecular weight of 616.62 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 59533429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).