N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide

C25H28N2O3 — CID 54733942

IUPACN-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIInChI=1S/C25H28N2O3/c28-23-21(16-11-17-7-3-1-4-8-17)27-25(30)22(23)24(29)26-20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1,3-4,7-8,12-15,18,21,28H,2,5-6,9-11,16H2,(H,26,29)(H,27,30)
InChIKeyAJMNLBKMFPNGME-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.62
Rot. Bonds6

About N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide

N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide (PubChem CID 54733942) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide
PubChem CID54733942
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIInChI=1S/C25H28N2O3/c28-23-21(16-11-17-7-3-1-4-8-17)27-25(30)22(23)24(29)26-20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1,3-4,7-8,12-15,18,21,28H,2,5-6,9-11,16H2,(H,26,29)(H,27,30)
InChIKeyAJMNLBKMFPNGME-UHFFFAOYSA-N
XLogP4.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide?
The IUPAC name of N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide (CID 54733942) is N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide is O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O.
What is the InChIKey of N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide?
The InChIKey is AJMNLBKMFPNGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-23-21(16-11-17-7-3-1-4-8-17)27-25(30)22(23)24(29)26-20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1,3-4,7-8,12-15,18,21,28H,2,5-6,9-11,16H2,(H,26,29)(H,27,30).
What are the key properties of N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide?
N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-1,2-dihydropyrrole-4-carboxamide is sourced from PubChem (CID 54733942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).