2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone

C22H24Cl2FNO2 — CID 142055463

IUPAC2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CC1CCN(CCCOc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H24Cl2FNO2/c23-20-7-6-19(15-21(20)24)28-13-1-10-26-11-8-16(9-12-26)14-22(27)17-2-4-18(25)5-3-17/h2-7,15-16H,1,8-14H2
InChIKeyKCFCVSRALHGRID-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.89
Rot. Bonds8

About 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone

2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 142055463) has the molecular formula C22H24Cl2FNO2 and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone
PubChem CID142055463
Molecular FormulaC22H24Cl2FNO2
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Name2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CC1CCN(CCCOc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H24Cl2FNO2/c23-20-7-6-19(15-21(20)24)28-13-1-10-26-11-8-16(9-12-26)14-22(27)17-2-4-18(25)5-3-17/h2-7,15-16H,1,8-14H2
InChIKeyKCFCVSRALHGRID-UHFFFAOYSA-N
XLogP5.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-(4-fluorophenyl)-2-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethanone
CID 10360079
4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine
CID 57295773
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]ethanol
CID 139776336
1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidine
CID 10831375
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methanamine
CID 22390813
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697649
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
1-(4-fluorophenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethanone
CID 10023485
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[2-(4-fluorophenoxy)ethyl]-1-pentylpiperidine
CID 54415158

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone (CID 142055463) is 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone is O=C(CC1CCN(CCCOc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is KCFCVSRALHGRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FNO2/c23-20-7-6-19(15-21(20)24)28-13-1-10-26-11-8-16(9-12-26)14-22(27)17-2-4-18(25)5-3-17/h2-7,15-16H,1,8-14H2.
What are the key properties of 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone?
2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 424.34 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 142055463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).