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

C33H32F4N6O2 — CID 67143710

IUPAC2-[[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
SMILESCc1c(N2CCN(Cc3ccccc3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H32F4N6O2/c1-22-30(41-16-14-40(15-17-41)19-25-11-6-5-10-24(25)18-38)31(44)43(21-29(39)23-8-3-2-4-9-23)32(45)42(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h2-13,29H,14-17,19-21,39H2,1H3/t29-/m0/s1
InChIKeyYHCWCQBZLUXPNO-LJAQVGFWSA-N
MW620.65 g/mol
LogP4.42
Rot. Bonds8

About 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

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 (PubChem CID 67143710) has the molecular formula C33H32F4N6O2 and a molecular weight of 620.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID67143710
Molecular FormulaC33H32F4N6O2
Molecular Weight620.65 g/mol
Exact Mass620.25
IUPAC Name2-[[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
SMILESCc1c(N2CCN(Cc3ccccc3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H32F4N6O2/c1-22-30(41-16-14-40(15-17-41)19-25-11-6-5-10-24(25)18-38)31(44)43(21-29(39)23-8-3-2-4-9-23)32(45)42(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h2-13,29H,14-17,19-21,39H2,1H3/t29-/m0/s1
InChIKeyYHCWCQBZLUXPNO-LJAQVGFWSA-N
XLogP4.42
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N2CCN(Cc3ccccc3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YHCWCQBZLUXPNO-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H32F4N6O2/c1-22-30(41-16-14-40(15-17-41)19-25-11-6-5-10-24(25)18-38)31(44)43(21-29(39)23-8-3-2-4-9-23)32(45)42(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h2-13,29H,14-17,19-21,39H2,1H3/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 620.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67143710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).