4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide

C23H26FN3O3 — CID 171114944

IUPAC4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide
SMILESO=CNC(=O)C1(Nc2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3O3/c24-19-10-8-18(9-11-19)21(29)7-4-14-27-15-12-23(13-16-27,22(30)25-17-28)26-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,26H,4,7,12-16H2,(H,25,28,30)
InChIKeyTXBVZHFRYLMPJP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.01
Rot. Bonds9

About 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide

4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide (PubChem CID 171114944) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide
PubChem CID171114944
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide
SMILESO=CNC(=O)C1(Nc2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3O3/c24-19-10-8-18(9-11-19)21(29)7-4-14-27-15-12-23(13-16-27,22(30)25-17-28)26-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,26H,4,7,12-16H2,(H,25,28,30)
InChIKeyTXBVZHFRYLMPJP-UHFFFAOYSA-N
XLogP3.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-anilino-1-[(4-fluorophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 155874133
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde
CID 21162101
but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one
CID 70532162
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11058213
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]butan-1-one
CID 54014448
5-[4-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]butanoyl]-1H-pyridin-2-one
CID 15985454

Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide?
The IUPAC name of 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide (CID 171114944) is 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide.
What is the SMILES notation for 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide?
The canonical SMILES for 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide is O=CNC(=O)C1(Nc2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide?
The InChIKey is TXBVZHFRYLMPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c24-19-10-8-18(9-11-19)21(29)7-4-14-27-15-12-23(13-16-27,22(30)25-17-28)26-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,26H,4,7,12-16H2,(H,25,28,30).
What are the key properties of 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide?
4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide is sourced from PubChem (CID 171114944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).