1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione

C22H20ClF3N2O3 — CID 55587847

IUPAC1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N2O3/c23-18-7-3-15(4-8-18)19(29)9-10-20(30)27-11-13-28(14-12-27)21(31)16-1-5-17(6-2-16)22(24,25)26/h1-8H,9-14H2
InChIKeyUTMIDLLUTPFPSK-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 55587847) has the molecular formula C22H20ClF3N2O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
PubChem CID55587847
Molecular FormulaC22H20ClF3N2O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N2O3/c23-18-7-3-15(4-8-18)19(29)9-10-20(30)27-11-13-28(14-12-27)21(31)16-1-5-17(6-2-16)22(24,25)26/h1-8H,9-14H2
InChIKeyUTMIDLLUTPFPSK-UHFFFAOYSA-N
XLogP4.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
3-morpholin-4-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 110603551
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
CID 112765530
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione (CID 55587847) is 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is UTMIDLLUTPFPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O3/c23-18-7-3-15(4-8-18)19(29)9-10-20(30)27-11-13-28(14-12-27)21(31)16-1-5-17(6-2-16)22(24,25)26/h1-8H,9-14H2.
What are the key properties of 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 452.86 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 55587847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).