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

C21H20ClF3N2O2 — CID 1043795

IUPAC1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C21H20ClF3N2O2/c1-2-3-20(28)13-4-5-19(18(25)10-13)26-6-8-27(9-7-26)21(29)14-11-16(23)17(24)12-15(14)22/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyDSFQQHZLNAMTNU-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.70
Rot. Bonds5

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

1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (PubChem CID 1043795) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
PubChem CID1043795
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C21H20ClF3N2O2/c1-2-3-20(28)13-4-5-19(18(25)10-13)26-6-8-27(9-7-26)21(29)14-11-16(23)17(24)12-15(14)22/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyDSFQQHZLNAMTNU-UHFFFAOYSA-N
XLogP4.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.70
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]butan-1-one?
The IUPAC name of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (CID 1043795) is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is DSFQQHZLNAMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c1-2-3-20(28)13-4-5-19(18(25)10-13)26-6-8-27(9-7-26)21(29)14-11-16(23)17(24)12-15(14)22/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one has a molecular weight of 424.85 g/mol, XLogP of 4.70, 5 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]butan-1-one is sourced from PubChem (CID 1043795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).