3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione

C23H26F3N5O2 — CID 13476607

IUPAC3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)(C(F)(F)F)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26F3N5O2/c24-23(25,26)22(18-7-2-1-3-8-18)17-19(32)31(20(22)33)12-5-4-11-29-13-15-30(16-14-29)21-27-9-6-10-28-21/h1-3,6-10H,4-5,11-17H2
InChIKeyQRWDGQLEKSARJM-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.64
Rot. Bonds7

About 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione

3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione (PubChem CID 13476607) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione
PubChem CID13476607
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)(C(F)(F)F)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26F3N5O2/c24-23(25,26)22(18-7-2-1-3-8-18)17-19(32)31(20(22)33)12-5-4-11-29-13-15-30(16-14-29)21-27-9-6-10-28-21/h1-3,6-10H,4-5,11-17H2
InChIKeyQRWDGQLEKSARJM-UHFFFAOYSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione (CID 13476607) is 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione is O=C1CC(c2ccccc2)(C(F)(F)F)C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione?
The InChIKey is QRWDGQLEKSARJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c24-23(25,26)22(18-7-2-1-3-8-18)17-19(32)31(20(22)33)12-5-4-11-29-13-15-30(16-14-29)21-27-9-6-10-28-21/h1-3,6-10H,4-5,11-17H2.
What are the key properties of 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione?
3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione has a molecular weight of 461.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-(trifluoromethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 13476607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).