1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone

C20H18ClF3N2O2 — CID 1037095

IUPAC1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(F)c(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1C
InChIInChI=1S/C20H18ClF3N2O2/c1-11-7-19(18(24)8-13(11)12(2)27)25-3-5-26(6-4-25)20(28)14-9-16(22)17(23)10-15(14)21/h7-10H,3-6H2,1-2H3
InChIKeyHVNWHNNEWLCGDW-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.23
Rot. Bonds3

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

1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone (PubChem CID 1037095) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
PubChem CID1037095
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(F)c(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1C
InChIInChI=1S/C20H18ClF3N2O2/c1-11-7-19(18(24)8-13(11)12(2)27)25-3-5-26(6-4-25)20(28)14-9-16(22)17(23)10-15(14)21/h7-10H,3-6H2,1-2H3
InChIKeyHVNWHNNEWLCGDW-UHFFFAOYSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.23
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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Related Compounds

1-[4-(4-Benzoyl-piperazin-1-yl)-3-fluoro-phenyl]-butan-1-one
CID 613152
Methanone, (4-chlorophenyl)[4-(4-fluorophenyl)-1-piperazinyl]-
CID 720118
1-{4-[4-(3-Chlorobenzoyl)piperazin-1-Yl]phenyl}ethanone
CID 8866783
5-[4-(3-Chlorobenzoyl)piperazin-1-yl]indan-1-one
CID 137653663
1-(3-Chlorophenyl)-4-(4-fluorobenzoyl)piperazine
CID 681767
ST037842
CID 609748
2-chloro-N-[4-(piperidin-1-ylcarbonyl)phenyl]benzamide
CID 887708
N-[4-(5-carbamoyl-2-chlorophenyl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 90078236
N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122182887
ST051107
CID 1038481
[4-(3-Chlorophenyl)piperazin-1-yl](2-fluorophenyl)methanone
CID 739897
1-(4-Tert-butylbenzoyl)-4-(3-chloro-4-methylphenyl)piperazine
CID 1292455

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone (CID 1037095) is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone is CC(=O)c1cc(F)c(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1C.
What is the InChIKey of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
The InChIKey is HVNWHNNEWLCGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-11-7-19(18(24)8-13(11)12(2)27)25-3-5-26(6-4-25)20(28)14-9-16(22)17(23)10-15(14)21/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone has a molecular weight of 410.82 g/mol, XLogP of 4.23, 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]-5-fluoro-2-methylphenyl]ethanone is sourced from PubChem (CID 1037095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).