1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

C26H30FN3O4 — CID 55779180

IUPAC1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C26H30FN3O4/c1-33-24-17-19(18-28)8-9-23(24)34-16-4-7-25(31)30-14-11-21(12-15-30)26(32)29-13-10-20-5-2-3-6-22(20)27/h2-3,5-6,8-9,17,21H,4,7,10-16H2,1H3,(H,29,32)
InChIKeyZACVQWNIKSIOAU-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.46
Rot. Bonds10

About 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 55779180) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID55779180
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C26H30FN3O4/c1-33-24-17-19(18-28)8-9-23(24)34-16-4-7-25(31)30-14-11-21(12-15-30)26(32)29-13-10-20-5-2-3-6-22(20)27/h2-3,5-6,8-9,17,21H,4,7,10-16H2,1H3,(H,29,32)
InChIKeyZACVQWNIKSIOAU-UHFFFAOYSA-N
XLogP3.46
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide
CID 55719954
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
N-[2-(2-fluorophenyl)ethyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxamide
CID 55778984
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
methyl 2-[3-[4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56567715
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55856671
1-[3-(4-ethylphenyl)propanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55778891
1-[2-(4-cyano-2-methoxyphenoxy)acetyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808382
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
1-[3-(2-methoxyphenyl)propanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55974466

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 55779180) is 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is COc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1.
What is the InChIKey of 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is ZACVQWNIKSIOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-33-24-17-19(18-28)8-9-23(24)34-16-4-7-25(31)30-14-11-21(12-15-30)26(32)29-13-10-20-5-2-3-6-22(20)27/h2-3,5-6,8-9,17,21H,4,7,10-16H2,1H3,(H,29,32).
What are the key properties of 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55779180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).