1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde

C27H24FNO2S — CID 159940416

IUPAC1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde
SMILESCc1ccc2c(Oc3ccc(N4CCC(C=O)CC4)cc3)c(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C27H24FNO2S/c1-18-2-11-24-25(16-18)32-27(20-3-5-21(28)6-4-20)26(24)31-23-9-7-22(8-10-23)29-14-12-19(17-30)13-15-29/h2-11,16-17,19H,12-15H2,1H3
InChIKeyNZCYREJFFIEHMB-UHFFFAOYSA-N
MW445.56 g/mol
LogP7.22
Rot. Bonds5

About 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde

1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde (PubChem CID 159940416) has the molecular formula C27H24FNO2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde
PubChem CID159940416
Molecular FormulaC27H24FNO2S
Molecular Weight445.56 g/mol
Exact Mass445.15
IUPAC Name1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde
SMILESCc1ccc2c(Oc3ccc(N4CCC(C=O)CC4)cc3)c(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C27H24FNO2S/c1-18-2-11-24-25(16-18)32-27(20-3-5-21(28)6-4-20)26(24)31-23-9-7-22(8-10-23)29-14-12-19(17-30)13-15-29/h2-11,16-17,19H,12-15H2,1H3
InChIKeyNZCYREJFFIEHMB-UHFFFAOYSA-N
XLogP7.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde (CID 159940416) is 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde is Cc1ccc2c(Oc3ccc(N4CCC(C=O)CC4)cc3)c(-c3ccc(F)cc3)sc2c1.
What is the InChIKey of 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde?
The InChIKey is NZCYREJFFIEHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO2S/c1-18-2-11-24-25(16-18)32-27(20-3-5-21(28)6-4-20)26(24)31-23-9-7-22(8-10-23)29-14-12-19(17-30)13-15-29/h2-11,16-17,19H,12-15H2,1H3.
What are the key properties of 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde?
1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde has a molecular weight of 445.56 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 159940416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).