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

C32H32F5N5O2 — CID 67144370

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C32H32F5N5O2/c1-21-29(40-15-13-39(14-16-40)18-22-7-5-10-24(33)17-22)30(43)42(20-28(38)23-8-3-2-4-9-23)31(44)41(21)19-25-26(32(35,36)37)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3/t28-/m0/s1
InChIKeyKAGSDWWNIIETDK-NDEPHWFRSA-N
MW613.63 g/mol
LogP4.69
Rot. Bonds8

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

3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 67144370) has the molecular formula C32H32F5N5O2 and a molecular weight of 613.63 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
PubChem CID67144370
Molecular FormulaC32H32F5N5O2
Molecular Weight613.63 g/mol
Exact Mass613.25
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C32H32F5N5O2/c1-21-29(40-15-13-39(14-16-40)18-22-7-5-10-24(33)17-22)30(43)42(20-28(38)23-8-3-2-4-9-23)31(44)41(21)19-25-26(32(35,36)37)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3/t28-/m0/s1
InChIKeyKAGSDWWNIIETDK-NDEPHWFRSA-N
XLogP4.69
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (CID 67144370) is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is KAGSDWWNIIETDK-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32F5N5O2/c1-21-29(40-15-13-39(14-16-40)18-22-7-5-10-24(33)17-22)30(43)42(20-28(38)23-8-3-2-4-9-23)31(44)41(21)19-25-26(32(35,36)37)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3/t28-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 613.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67144370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).