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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Related Compounds

4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
CID 135278449
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one
CID 158157232
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone
CID 170315811
[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]phenoxy]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid
CID 169268320
3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159414847
tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate
CID 169268417
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide
CID 158953342
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
CID 87150007

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).