1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione

C26H22F3N3O3 — CID 59007173

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H22F3N3O3/c1-17-16-31(24(34)20-5-3-2-4-6-20)13-14-32(17)25(35)23(33)19-9-7-18(8-10-19)22-12-11-21(15-30-22)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyPIHHODKOGYWMJO-QGZVFWFLSA-N
MW481.47 g/mol
LogP4.32
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione (PubChem CID 59007173) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
PubChem CID59007173
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H22F3N3O3/c1-17-16-31(24(34)20-5-3-2-4-6-20)13-14-32(17)25(35)23(33)19-9-7-18(8-10-19)22-12-11-21(15-30-22)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyPIHHODKOGYWMJO-QGZVFWFLSA-N
XLogP4.32
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,6-dimethoxypyrimidin-4-yl)phenyl]ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(3-fluoro-2-pyridinyl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyrimidin-2-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-thiophen-3-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
CID 160654092
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 24994461
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
CID 68702242
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone
CID 46880773
(3-methylpiperidin-1-yl)-(6-phenyl-3-pyridinyl)methanone
CID 110683661
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
[(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 139424916

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione (CID 59007173) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione?
The InChIKey is PIHHODKOGYWMJO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-17-16-31(24(34)20-5-3-2-4-6-20)13-14-32(17)25(35)23(33)19-9-7-18(8-10-19)22-12-11-21(15-30-22)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione has a molecular weight of 481.47 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione is sourced from PubChem (CID 59007173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).