tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate

C35H37F4N3O5 — CID 142681128

About tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate

tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate (PubChem CID 142681128) has the molecular formula C35H37F4N3O5 and a molecular weight of 655.69 g/mol. Its IUPAC name is tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate
• PubChem CID: 142681128
• Molecular Formula: C35H37F4N3O5
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.27
• IUPAC Name: tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate
• SMILES: Cc1c(-c2cccc(O)c2)c(=O)n(C[C@H](NCC(C)C(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C35H37F4N3O5/c1-21(32(45)47-34(3,4)5)18-40-29(23-11-7-6-8-12-23)20-42-31(44)30(24-13-9-14-25(43)17-24)22(2)41(33(42)46)19-26-27(35(37,38)39)15-10-16-28(26)36/h6-17,21,29,40,43H,18-20H2,1-5H3/t21?,29-/m0/s1
• InChIKey: UXHXQPMDILDKCL-TXMUIZFDSA-N
• XLogP: 6.21
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate?

The IUPAC name of tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate (CID 142681128) is tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate?

The canonical SMILES for tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate is Cc1c(-c2cccc(O)c2)c(=O)n(C[C@H](NCC(C)C(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate?

The InChIKey is UXHXQPMDILDKCL-TXMUIZFDSA-N. The full InChI is InChI=1S/C35H37F4N3O5/c1-21(32(45)47-34(3,4)5)18-40-29(23-11-7-6-8-12-23)20-42-31(44)30(24-13-9-14-25(43)17-24)22(2)41(33(42)46)19-26-27(35(37,38)39)15-10-16-28(26)36/h6-17,21,29,40,43H,18-20H2,1-5H3/t21?,29-/m0/s1.

What are the key properties of tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate?

tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate has a molecular weight of 655.69 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(3-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 142681128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).