3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide

C33H34F4N6O3 — CID 67143612

About 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide

3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide (PubChem CID 67143612) has the molecular formula C33H34F4N6O3 and a molecular weight of 638.67 g/mol. Its IUPAC name is 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide
• PubChem CID: 67143612
• Molecular Formula: C33H34F4N6O3
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.26
• IUPAC Name: 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide
• SMILES: Cc1c(N2CCN(Cc3cccc(C(N)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C33H34F4N6O3/c1-21-29(41-15-13-40(14-16-41)18-22-7-5-10-24(17-22)30(39)44)31(45)43(20-28(38)23-8-3-2-4-9-23)32(46)42(21)19-25-26(33(35,36)37)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3,(H2,39,44)/t28-/m0/s1
• InChIKey: NWZWYRQCTBELAR-NDEPHWFRSA-N
• XLogP: 3.65
• TPSA: 119.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide (CID 67143612) is 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide.

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

The canonical SMILES for 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide is Cc1c(N2CCN(Cc3cccc(C(N)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

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

The InChIKey is NWZWYRQCTBELAR-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34F4N6O3/c1-21-29(41-15-13-40(14-16-41)18-22-7-5-10-24(17-22)30(39)44)31(45)43(20-28(38)23-8-3-2-4-9-23)32(46)42(21)19-25-26(33(35,36)37)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3,(H2,39,44)/t28-/m0/s1.

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

3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide has a molecular weight of 638.67 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 67143612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).