3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

C32H31F7N6O2 — CID 87285494

IUPAC3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccnc3C(F)(F)F)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C32H31F7N6O2/c1-20-27(43-15-13-42(14-16-43)17-22-9-6-12-41-28(22)32(37,38)39)29(46)45(19-26(40)21-7-3-2-4-8-21)30(47)44(20)18-23-24(31(34,35)36)10-5-11-25(23)33/h2-12,26H,13-19,40H2,1H3
InChIKeyGSPGYRFRUYHWDK-UHFFFAOYSA-N
MW664.63 g/mol
LogP4.96
Rot. Bonds8

About 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 87285494) has the molecular formula C32H31F7N6O2 and a molecular weight of 664.63 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID87285494
Molecular FormulaC32H31F7N6O2
Molecular Weight664.63 g/mol
Exact Mass664.24
IUPAC Name3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccnc3C(F)(F)F)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C32H31F7N6O2/c1-20-27(43-15-13-42(14-16-43)17-22-9-6-12-41-28(22)32(37,38)39)29(46)45(19-26(40)21-7-3-2-4-8-21)30(47)44(20)18-23-24(31(34,35)36)10-5-11-25(23)33/h2-12,26H,13-19,40H2,1H3
InChIKeyGSPGYRFRUYHWDK-UHFFFAOYSA-N
XLogP4.96
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 87285494) is 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccnc3C(F)(F)F)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is GSPGYRFRUYHWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F7N6O2/c1-20-27(43-15-13-42(14-16-43)17-22-9-6-12-41-28(22)32(37,38)39)29(46)45(19-26(40)21-7-3-2-4-8-21)30(47)44(20)18-23-24(31(34,35)36)10-5-11-25(23)33/h2-12,26H,13-19,40H2,1H3.
What are the key properties of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 664.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87285494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).