[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone

C23H19Cl4FN2O3 — CID 19290960

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H19Cl4FN2O3/c24-15-9-19(26)22(20(27)10-15)32-13-17-3-4-21(33-17)23(31)30-7-5-29(6-8-30)12-14-1-2-16(28)11-18(14)25/h1-4,9-11H,5-8,12-13H2
InChIKeyCJWFWURVTKOYJR-UHFFFAOYSA-N
MW532.23 g/mol
LogP6.57
Rot. Bonds6

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19290960) has the molecular formula C23H19Cl4FN2O3 and a molecular weight of 532.23 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone
PubChem CID19290960
Molecular FormulaC23H19Cl4FN2O3
Molecular Weight532.23 g/mol
Exact Mass530.01
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H19Cl4FN2O3/c24-15-9-19(26)22(20(27)10-15)32-13-17-3-4-21(33-17)23(31)30-7-5-29(6-8-30)12-14-1-2-16(28)11-18(14)25/h1-4,9-11H,5-8,12-13H2
InChIKeyCJWFWURVTKOYJR-UHFFFAOYSA-N
XLogP6.57
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19290971
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19296949
methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate
CID 19290987
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295297
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19323472
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19294853
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 95751752
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
CID 19333769
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329641

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone (CID 19290960) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is CJWFWURVTKOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl4FN2O3/c24-15-9-19(26)22(20(27)10-15)32-13-17-3-4-21(33-17)23(31)30-7-5-29(6-8-30)12-14-1-2-16(28)11-18(14)25/h1-4,9-11H,5-8,12-13H2.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 532.23 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19290960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).