N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C21H19N3O3 — CID 90330535

IUPACN-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C21H19N3O3/c1-13(23-20(26)18-12-24(2)21(27)19(18)25)15-6-4-8-17(10-15)16-7-3-5-14(9-16)11-22/h3-10,13,25H,12H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyPBAUCHUJIWKNMU-CYBMUJFWSA-N
MW361.40 g/mol
LogP2.69
Rot. Bonds4

About N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90330535) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90330535
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C21H19N3O3/c1-13(23-20(26)18-12-24(2)21(27)19(18)25)15-6-4-8-17(10-15)16-7-3-5-14(9-16)11-22/h3-10,13,25H,12H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyPBAUCHUJIWKNMU-CYBMUJFWSA-N
XLogP2.69
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 90330535) is N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is C[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is PBAUCHUJIWKNMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13(23-20(26)18-12-24(2)21(27)19(18)25)15-6-4-8-17(10-15)16-7-3-5-14(9-16)11-22/h3-10,13,25H,12H2,1-2H3,(H,23,26)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(3-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).