2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde

C28H26ClN3O2 — CID 87392747

IUPAC2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)N1CCC(c2ccccc2)(c2noc(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C28H26ClN3O2/c29-24-13-11-21(12-14-24)19-26-30-27(31-34-26)28(23-9-5-2-6-10-23)15-17-32(18-16-28)25(20-33)22-7-3-1-4-8-22/h1-14,20,25H,15-19H2
InChIKeyDQOHCNQDVJHWEJ-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.64
Rot. Bonds7

About 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde

2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde (PubChem CID 87392747) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde
PubChem CID87392747
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)N1CCC(c2ccccc2)(c2noc(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C28H26ClN3O2/c29-24-13-11-21(12-14-24)19-26-30-27(31-34-26)28(23-9-5-2-6-10-23)15-17-32(18-16-28)25(20-33)22-7-3-1-4-8-22/h1-14,20,25H,15-19H2
InChIKeyDQOHCNQDVJHWEJ-UHFFFAOYSA-N
XLogP5.64
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61352533
[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 63079286
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 61353118
N-[1-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]benzenesulfinamide
CID 143660616
1-[5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856620
1-[3-(1-phenylcyclopentyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63079908
2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570752
4-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349538
3-(1-phenylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 55243061
2-methyl-3-[3-(1-phenylcyclopentyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81066810
2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073143
5-[(3-methoxyphenyl)methyl]-3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-1,2,4-oxadiazole
CID 58842687

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde?
The IUPAC name of 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde (CID 87392747) is 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde.
What is the SMILES notation for 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde?
The canonical SMILES for 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde is O=CC(c1ccccc1)N1CCC(c2ccccc2)(c2noc(Cc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde?
The InChIKey is DQOHCNQDVJHWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c29-24-13-11-21(12-14-24)19-26-30-27(31-34-26)28(23-9-5-2-6-10-23)15-17-32(18-16-28)25(20-33)22-7-3-1-4-8-22/h1-14,20,25H,15-19H2.
What are the key properties of 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde?
2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde has a molecular weight of 471.99 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde is sourced from PubChem (CID 87392747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).