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]-N-methylbenzamide

C34H36F4N6O3 — CID 67143397

IUPAC3-[[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]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C34H36F4N6O3/c1-22-30(42-16-14-41(15-17-42)19-23-8-6-11-25(18-23)31(45)40-2)32(46)44(21-29(39)24-9-4-3-5-10-24)33(47)43(22)20-26-27(34(36,37)38)12-7-13-28(26)35/h3-13,18,29H,14-17,19-21,39H2,1-2H3,(H,40,45)/t29-/m0/s1
InChIKeyIGJLBFJMLBTYFX-LJAQVGFWSA-N
MW652.69 g/mol
LogP3.91
Rot. Bonds9

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]-N-methylbenzamide

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]-N-methylbenzamide (PubChem CID 67143397) has the molecular formula C34H36F4N6O3 and a molecular weight of 652.69 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]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[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]-N-methylbenzamide
PubChem CID67143397
Molecular FormulaC34H36F4N6O3
Molecular Weight652.69 g/mol
Exact Mass652.28
IUPAC Name3-[[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]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C34H36F4N6O3/c1-22-30(42-16-14-41(15-17-42)19-23-8-6-11-25(18-23)31(45)40-2)32(46)44(21-29(39)24-9-4-3-5-10-24)33(47)43(22)20-26-27(34(36,37)38)12-7-13-28(26)35/h3-13,18,29H,14-17,19-21,39H2,1-2H3,(H,40,45)/t29-/m0/s1
InChIKeyIGJLBFJMLBTYFX-LJAQVGFWSA-N
XLogP3.91
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.69
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-N-methylbenzamide?
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]-N-methylbenzamide (CID 67143397) 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]-N-methylbenzamide.
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]-N-methylbenzamide?
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]-N-methylbenzamide is CNC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1.
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]-N-methylbenzamide?
The InChIKey is IGJLBFJMLBTYFX-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H36F4N6O3/c1-22-30(42-16-14-41(15-17-42)19-23-8-6-11-25(18-23)31(45)40-2)32(46)44(21-29(39)24-9-4-3-5-10-24)33(47)43(22)20-26-27(34(36,37)38)12-7-13-28(26)35/h3-13,18,29H,14-17,19-21,39H2,1-2H3,(H,40,45)/t29-/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]-N-methylbenzamide?
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]-N-methylbenzamide has a molecular weight of 652.69 g/mol, XLogP of 3.91, 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]-N-methylbenzamide is sourced from PubChem (CID 67143397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).