1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone

C19H16Cl3FN2O3 — CID 112813678

IUPAC1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3c(O)c(Cl)cc(Cl)c3Cl)CC2)c(F)c1
InChIInChI=1S/C19H16Cl3FN2O3/c1-10(26)11-2-3-15(14(23)8-11)24-4-6-25(7-5-24)19(28)16-17(22)12(20)9-13(21)18(16)27/h2-3,8-9,27H,4-7H2,1H3
InChIKeyDXHXZCHVQQUUTA-UHFFFAOYSA-N
MW445.71 g/mol
LogP4.66
Rot. Bonds3

About 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 112813678) has the molecular formula C19H16Cl3FN2O3 and a molecular weight of 445.71 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID112813678
Molecular FormulaC19H16Cl3FN2O3
Molecular Weight445.71 g/mol
Exact Mass444.02
IUPAC Name1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3c(O)c(Cl)cc(Cl)c3Cl)CC2)c(F)c1
InChIInChI=1S/C19H16Cl3FN2O3/c1-10(26)11-2-3-15(14(23)8-11)24-4-6-25(7-5-24)19(28)16-17(22)12(20)9-13(21)18(16)27/h2-3,8-9,27H,4-7H2,1H3
InChIKeyDXHXZCHVQQUUTA-UHFFFAOYSA-N
XLogP4.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.71
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
4-(4-acetyl-2-fluorophenyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 51250482
1-[4-[4-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959582
1-[3-fluoro-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17400897
1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836988
1-[4-[4-(2,3-dihydro-1,4-dioxine-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 24552330
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-bromo-6-fluorobenzamide
CID 133440629
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978
1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836968

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone (CID 112813678) is 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3c(O)c(Cl)cc(Cl)c3Cl)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is DXHXZCHVQQUUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3FN2O3/c1-10(26)11-2-3-15(14(23)8-11)24-4-6-25(7-5-24)19(28)16-17(22)12(20)9-13(21)18(16)27/h2-3,8-9,27H,4-7H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 445.71 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 112813678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).