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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Related Compounds

3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol
CID 118387916
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886082
5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one
CID 142917534
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one
CID 57300670
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
CID 2755061
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354

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).