tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C42H42F8N6O8 — CID 146603128

About tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 146603128) has the molecular formula C42H42F8N6O8 and a molecular weight of 910.82 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 146603128
• Molecular Formula: C42H42F8N6O8
• Molecular Weight: 910.82 g/mol
• Exact Mass: 910.29
• IUPAC Name: tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: C=Cc1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CC(C(O)C(O)c1nc3c(c(Oc4ccc(F)cc4C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C3)N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C42H42F8N6O8/c1-8-31-51-27-19-56(38(60)64-40(5,6)7)28(17-23(27)36(53-31)62-30-12-10-21(44)16-25(30)42(48,49)50)32(57)33(58)34-52-26-18-55(37(59)63-39(2,3)4)14-13-22(26)35(54-34)61-29-11-9-20(43)15-24(29)41(45,46)47/h8-12,15-16,28,32-33,57-58H,1,13-14,17-19H2,2-7H3
• InChIKey: DRFKZMYGUZCSBX-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 169.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.82
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 146603128) is tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is C=Cc1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CC(C(O)C(O)c1nc3c(c(Oc4ccc(F)cc4C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C3)N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is DRFKZMYGUZCSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F8N6O8/c1-8-31-51-27-19-56(38(60)64-40(5,6)7)28(17-23(27)36(53-31)62-30-12-10-21(44)16-25(30)42(48,49)50)32(57)33(58)34-52-26-18-55(37(59)63-39(2,3)4)14-13-22(26)35(54-34)61-29-11-9-20(43)15-24(29)41(45,46)47/h8-12,15-16,28,32-33,57-58H,1,13-14,17-19H2,2-7H3.

What are the key properties of tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 910.82 g/mol, XLogP of 8.86, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 146603128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).