4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide

C29H36FN3O3 — CID 170414295

IUPAC4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
SMILESC=C(O)C1(CC(=O)N(c2ccccc2)C2CCCCC2)CCN(C(=O)N(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H36FN3O3/c1-22(34)29(17-19-32(20-18-29)28(36)31(2)24-15-13-23(30)14-16-24)21-27(35)33(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3,5-6,9-10,13-16,26,34H,1,4,7-8,11-12,17-21H2,2H3
InChIKeyKGFLQYKPFXUQPC-UHFFFAOYSA-N
MW493.62 g/mol
LogP6.29
Rot. Bonds6

About 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide

4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 170414295) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
PubChem CID170414295
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
SMILESC=C(O)C1(CC(=O)N(c2ccccc2)C2CCCCC2)CCN(C(=O)N(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H36FN3O3/c1-22(34)29(17-19-32(20-18-29)28(36)31(2)24-15-13-23(30)14-16-24)21-27(35)33(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3,5-6,9-10,13-16,26,34H,1,4,7-8,11-12,17-21H2,2H3
InChIKeyKGFLQYKPFXUQPC-UHFFFAOYSA-N
XLogP6.29
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide (CID 170414295) is 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide is C=C(O)C1(CC(=O)N(c2ccccc2)C2CCCCC2)CCN(C(=O)N(C)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is KGFLQYKPFXUQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-22(34)29(17-19-32(20-18-29)28(36)31(2)24-15-13-23(30)14-16-24)21-27(35)33(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3,5-6,9-10,13-16,26,34H,1,4,7-8,11-12,17-21H2,2H3.
What are the key properties of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide?
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 493.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 170414295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).