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]-2-fluorobenzamide

C33H33F5N6O3 — CID 67143723

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]-2-fluorobenzamide
SMILESCc1c(N2CCN(Cc3cccc(C(N)=O)c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H33F5N6O3/c1-20-29(42-15-13-41(14-16-42)17-22-9-5-10-23(28(22)35)30(40)45)31(46)44(19-27(39)21-7-3-2-4-8-21)32(47)43(20)18-24-25(33(36,37)38)11-6-12-26(24)34/h2-12,27H,13-19,39H2,1H3,(H2,40,45)/t27-/m0/s1
InChIKeyKHZJRNCACVBSRV-MHZLTWQESA-N
MW656.66 g/mol
LogP3.78
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]-2-fluorobenzamide

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]-2-fluorobenzamide (PubChem CID 67143723) has the molecular formula C33H33F5N6O3 and a molecular weight of 656.66 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]-2-fluorobenzamide.

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]-2-fluorobenzamide
PubChem CID67143723
Molecular FormulaC33H33F5N6O3
Molecular Weight656.66 g/mol
Exact Mass656.25
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]-2-fluorobenzamide
SMILESCc1c(N2CCN(Cc3cccc(C(N)=O)c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H33F5N6O3/c1-20-29(42-15-13-41(14-16-42)17-22-9-5-10-23(28(22)35)30(40)45)31(46)44(19-27(39)21-7-3-2-4-8-21)32(47)43(20)18-24-25(33(36,37)38)11-6-12-26(24)34/h2-12,27H,13-19,39H2,1H3,(H2,40,45)/t27-/m0/s1
InChIKeyKHZJRNCACVBSRV-MHZLTWQESA-N
XLogP3.78
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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]-2-fluorobenzamide with MolForge

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Related Compounds

N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 11528123
3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11535362
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide
CID 11636578
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide
CID 25132856
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide
CID 44573747
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]benzonitrile
CID 67143509
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 67143518
methyl 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]benzoate
CID 67143621
2-[[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]benzonitrile
CID 67143710
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 67143755
5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 67143780

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]-2-fluorobenzamide?
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]-2-fluorobenzamide (CID 67143723) 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]-2-fluorobenzamide.
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]-2-fluorobenzamide?
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]-2-fluorobenzamide is Cc1c(N2CCN(Cc3cccc(C(N)=O)c3F)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]-2-fluorobenzamide?
The InChIKey is KHZJRNCACVBSRV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33F5N6O3/c1-20-29(42-15-13-41(14-16-42)17-22-9-5-10-23(28(22)35)30(40)45)31(46)44(19-27(39)21-7-3-2-4-8-21)32(47)43(20)18-24-25(33(36,37)38)11-6-12-26(24)34/h2-12,27H,13-19,39H2,1H3,(H2,40,45)/t27-/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]-2-fluorobenzamide?
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]-2-fluorobenzamide has a molecular weight of 656.66 g/mol, XLogP of 3.78, 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]-2-fluorobenzamide is sourced from PubChem (CID 67143723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).