1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one

C22H24ClFN2O4 — CID 55716290

IUPAC1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1OC
InChIInChI=1S/C22H24ClFN2O4/c1-29-19-5-3-4-15(21(19)30-2)6-9-20(27)25-10-12-26(13-11-25)22(28)17-14-16(23)7-8-18(17)24/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyDFLRYHUDCIIYJY-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one

1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one (PubChem CID 55716290) has the molecular formula C22H24ClFN2O4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
PubChem CID55716290
Molecular FormulaC22H24ClFN2O4
Molecular Weight434.90 g/mol
Exact Mass434.14
IUPAC Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1OC
InChIInChI=1S/C22H24ClFN2O4/c1-29-19-5-3-4-15(21(19)30-2)6-9-20(27)25-10-12-26(13-11-25)22(28)17-14-16(23)7-8-18(17)24/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyDFLRYHUDCIIYJY-UHFFFAOYSA-N
XLogP3.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55716352
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 55739673
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 86970683
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 53013265
3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119342573
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one (CID 55716290) is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1OC.
What is the InChIKey of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one?
The InChIKey is DFLRYHUDCIIYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O4/c1-29-19-5-3-4-15(21(19)30-2)6-9-20(27)25-10-12-26(13-11-25)22(28)17-14-16(23)7-8-18(17)24/h3-5,7-8,14H,6,9-13H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one?
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one has a molecular weight of 434.90 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 55716290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).