1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

C21H26F2N4O3 — CID 86882164

IUPAC1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)CCCOc3ccc(F)cc3F)CC2)cn1
InChIInChI=1S/C21H26F2N4O3/c1-2-27-14-17(13-24-27)25-21(29)15-7-9-26(10-8-15)20(28)4-3-11-30-19-6-5-16(22)12-18(19)23/h5-6,12-15H,2-4,7-11H2,1H3,(H,25,29)
InChIKeyJWUPKPIDQUQINU-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.22
Rot. Bonds8

About 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (PubChem CID 86882164) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
PubChem CID86882164
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)CCCOc3ccc(F)cc3F)CC2)cn1
InChIInChI=1S/C21H26F2N4O3/c1-2-27-14-17(13-24-27)25-21(29)15-7-9-26(10-8-15)20(28)4-3-11-30-19-6-5-16(22)12-18(19)23/h5-6,12-15H,2-4,7-11H2,1H3,(H,25,29)
InChIKeyJWUPKPIDQUQINU-UHFFFAOYSA-N
XLogP3.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.22
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

1-[3-(3-bromophenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973504
1-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86949523
N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
CID 86973524
N-(1-ethylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)hexanoyl]piperidine-4-carboxamide
CID 86884569
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
N-(1-ethylpyrazol-4-yl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 47813826
N-(1-ethylpyrazol-4-yl)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidine-4-carboxamide
CID 86882199
N-(1-ethylpyrazol-4-yl)-1-[4-(3-fluorophenyl)oxane-4-carbonyl]piperidine-4-carboxamide
CID 86973542
1-(4-aminobutanoyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 119314607
N-(1-ethylpyrazol-4-yl)-1-[2-(4-pyrrol-1-ylphenyl)acetyl]piperidine-4-carboxamide
CID 86882196
N-(1-ethylpyrazol-4-yl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 133269972
1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973540

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (CID 86882164) is 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is CCn1cc(NC(=O)C2CCN(C(=O)CCCOc3ccc(F)cc3F)CC2)cn1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The InChIKey is JWUPKPIDQUQINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-2-27-14-17(13-24-27)25-21(29)15-7-9-26(10-8-15)20(28)4-3-11-30-19-6-5-16(22)12-18(19)23/h5-6,12-15H,2-4,7-11H2,1H3,(H,25,29).
What are the key properties of 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 86882164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).