1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C24H28ClFN2O4 — CID 26959678

IUPAC1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C24H28ClFN2O4/c1-15(2)14-32-23-19(25)11-18(13-22(23)31-4)24(30)28-9-7-27(8-10-28)21-6-5-17(16(3)29)12-20(21)26/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyWWPSDYAVHYEVAS-UHFFFAOYSA-N
MW462.95 g/mol
LogP4.69
Rot. Bonds7

About 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 26959678) has the molecular formula C24H28ClFN2O4 and a molecular weight of 462.95 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID26959678
Molecular FormulaC24H28ClFN2O4
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Name1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C24H28ClFN2O4/c1-15(2)14-32-23-19(25)11-18(13-22(23)31-4)24(30)28-9-7-27(8-10-28)21-6-5-17(16(3)29)12-20(21)26/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyWWPSDYAVHYEVAS-UHFFFAOYSA-N
XLogP4.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone with MolForge

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174768
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 26959678) is 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is COc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc(Cl)c1OCC(C)C.
What is the InChIKey of 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is WWPSDYAVHYEVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O4/c1-15(2)14-32-23-19(25)11-18(13-22(23)31-4)24(30)28-9-7-27(8-10-28)21-6-5-17(16(3)29)12-20(21)26/h5-6,11-13,15H,7-10,14H2,1-4H3.
What are the key properties of 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 462.95 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 26959678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).