1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone

C19H16ClF3N2O2 — CID 1238887

IUPAC1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-11(26)12-2-3-18(17(23)8-12)24-4-6-25(7-5-24)19(27)13-9-15(21)16(22)10-14(13)20/h2-3,8-10H,4-7H2,1H3
InChIKeyMGPUUFVISSUCNX-UHFFFAOYSA-N
MW396.80 g/mol
LogP3.92
Rot. Bonds3

About 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 1238887) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID1238887
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-11(26)12-2-3-18(17(23)8-12)24-4-6-25(7-5-24)19(27)13-9-15(21)16(22)10-14(13)20/h2-3,8-10H,4-7H2,1H3
InChIKeyMGPUUFVISSUCNX-UHFFFAOYSA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone (CID 1238887) is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is MGPUUFVISSUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c1-11(26)12-2-3-18(17(23)8-12)24-4-6-25(7-5-24)19(27)13-9-15(21)16(22)10-14(13)20/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 396.80 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 1238887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).