[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone

C23H18Cl5FN2O3 — CID 19323472

IUPAC[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H18Cl5FN2O3/c24-17-18(25)20(27)22(21(28)19(17)26)33-12-15-5-6-16(34-15)23(32)31-9-7-30(8-10-31)11-13-1-3-14(29)4-2-13/h1-6H,7-12H2
InChIKeyYBRORLSOXRGYDR-UHFFFAOYSA-N
MW566.67 g/mol
LogP7.22
Rot. Bonds6

About [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19323472) has the molecular formula C23H18Cl5FN2O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
PubChem CID19323472
Molecular FormulaC23H18Cl5FN2O3
Molecular Weight566.67 g/mol
Exact Mass563.97
IUPAC Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H18Cl5FN2O3/c24-17-18(25)20(27)22(21(28)19(17)26)33-12-15-5-6-16(34-15)23(32)31-9-7-30(8-10-31)11-13-1-3-14(29)4-2-13/h1-6H,7-12H2
InChIKeyYBRORLSOXRGYDR-UHFFFAOYSA-N
XLogP7.22
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329641
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19296949
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone
CID 19290960
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19290971
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329723
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
1-[4-[[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19325489
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329583
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
CID 19572723
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78829498
methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate
CID 19290987

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone (CID 19323472) is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is YBRORLSOXRGYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl5FN2O3/c24-17-18(25)20(27)22(21(28)19(17)26)33-12-15-5-6-16(34-15)23(32)31-9-7-30(8-10-31)11-13-1-3-14(29)4-2-13/h1-6H,7-12H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 566.67 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19323472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).