1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

C21H22F2N2O3 — CID 86923254

IUPAC1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C21H22F2N2O3/c1-28-19-8-2-15(14-18(19)23)3-9-20(26)24-10-12-25(13-11-24)21(27)16-4-6-17(22)7-5-16/h2,4-8,14H,3,9-13H2,1H3
InChIKeyPVXIOMCKIAHBDQ-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.89
Rot. Bonds5

About 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (PubChem CID 86923254) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
PubChem CID86923254
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C21H22F2N2O3/c1-28-19-8-2-15(14-18(19)23)3-9-20(26)24-10-12-25(13-11-24)21(27)16-4-6-17(22)7-5-16/h2,4-8,14H,3,9-13H2,1H3
InChIKeyPVXIOMCKIAHBDQ-UHFFFAOYSA-N
XLogP2.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
3-(3-fluoro-4-methoxyphenyl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 55496468
3-(3-fluoro-4-methoxyphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 51324275
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108536920
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (CID 86923254) is 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The InChIKey is PVXIOMCKIAHBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-28-19-8-2-15(14-18(19)23)3-9-20(26)24-10-12-25(13-11-24)21(27)16-4-6-17(22)7-5-16/h2,4-8,14H,3,9-13H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one has a molecular weight of 388.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 86923254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).