1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid

C31H34ClF3N4O7 — CID 70202716

IUPAC1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid
SMILESCc1cn(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccc(Cl)cc3OCC(F)(F)F)CC2)c1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H30ClF3N4O3.C4H4O4/c1-20-17-34(18-21-6-3-2-4-7-21)26(37)35(25(20)36)11-5-10-32-12-14-33(15-13-32)23-9-8-22(28)16-24(23)38-19-27(29,30)31;5-3(6)1-2-4(7)8/h2-4,6-9,16-17H,5,10-15,18-19H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKHRNMVQFNGQTHF-UHFFFAOYSA-N
MW667.08 g/mol
LogP3.89
Rot. Bonds11

About 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid

1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid (PubChem CID 70202716) has the molecular formula C31H34ClF3N4O7 and a molecular weight of 667.08 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid
PubChem CID70202716
Molecular FormulaC31H34ClF3N4O7
Molecular Weight667.08 g/mol
Exact Mass666.21
IUPAC Name1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid
SMILESCc1cn(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccc(Cl)cc3OCC(F)(F)F)CC2)c1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H30ClF3N4O3.C4H4O4/c1-20-17-34(18-21-6-3-2-4-7-21)26(37)35(25(20)36)11-5-10-32-12-14-33(15-13-32)23-9-8-22(28)16-24(23)38-19-27(29,30)31;5-3(6)1-2-4(7)8/h2-4,6-9,16-17H,5,10-15,18-19H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKHRNMVQFNGQTHF-UHFFFAOYSA-N
XLogP3.89
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.08
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid?
The IUPAC name of 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid (CID 70202716) is 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid.
What is the SMILES notation for 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid?
The canonical SMILES for 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid is Cc1cn(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccc(Cl)cc3OCC(F)(F)F)CC2)c1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid?
The InChIKey is KHRNMVQFNGQTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O3.C4H4O4/c1-20-17-34(18-21-6-3-2-4-7-21)26(37)35(25(20)36)11-5-10-32-12-14-33(15-13-32)23-9-8-22(28)16-24(23)38-19-27(29,30)31;5-3(6)1-2-4(7)8/h2-4,6-9,16-17H,5,10-15,18-19H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid?
1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid has a molecular weight of 667.08 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione;but-2-enedioic acid is sourced from PubChem (CID 70202716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).