(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone

C22H23ClF3NO2 — CID 158929508

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClF3NO2/c23-19-15-16(3-8-20(19)25)21(28)27-12-10-22(26,11-13-27)9-1-2-14-29-18-6-4-17(24)5-7-18/h3-8,15H,1-2,9-14H2
InChIKeyKUOWQCKALCZFJB-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.81
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone (PubChem CID 158929508) has the molecular formula C22H23ClF3NO2 and a molecular weight of 425.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
PubChem CID158929508
Molecular FormulaC22H23ClF3NO2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClF3NO2/c23-19-15-16(3-8-20(19)25)21(28)27-12-10-22(26,11-13-27)9-1-2-14-29-18-6-4-17(24)5-7-18/h3-8,15H,1-2,9-14H2
InChIKeyKUOWQCKALCZFJB-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone (CID 158929508) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCOc2ccc(F)cc2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone?
The InChIKey is KUOWQCKALCZFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO2/c23-19-15-16(3-8-20(19)25)21(28)27-12-10-22(26,11-13-27)9-1-2-14-29-18-6-4-17(24)5-7-18/h3-8,15H,1-2,9-14H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone has a molecular weight of 425.88 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone is sourced from PubChem (CID 158929508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).