3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide

C28H25N3O — CID 42749014

IUPAC3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide
SMILESCCc1ccc(-n2ccc(C#N)c2C(=O)NC(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O/c1-2-21-13-15-25(16-14-21)31-18-17-24(20-29)27(31)28(32)30-26(23-11-7-4-8-12-23)19-22-9-5-3-6-10-22/h3-18,26H,2,19H2,1H3,(H,30,32)
InChIKeyVWCJLKHAKVGRGK-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.63
Rot. Bonds7

About 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide

3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide (PubChem CID 42749014) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide
PubChem CID42749014
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide
SMILESCCc1ccc(-n2ccc(C#N)c2C(=O)NC(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O/c1-2-21-13-15-25(16-14-21)31-18-17-24(20-29)27(31)28(32)30-26(23-11-7-4-8-12-23)19-22-9-5-3-6-10-22/h3-18,26H,2,19H2,1H3,(H,30,32)
InChIKeyVWCJLKHAKVGRGK-UHFFFAOYSA-N
XLogP5.63
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945042
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
(3S)-N-[(1R)-1,2-diphenylethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017638
1-(1,2-diphenylethyl)-3-methylurea
CID 23548551
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
N-[(1R)-1,2-diphenylethyl]-4-(tetrazol-1-yl)benzamide
CID 41131633
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
1,2-diphenylethylurea
CID 2853470
N-[(1R)-1,2-diphenylethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 95297781
5-cyano-N-(2-hydroxy-1-phenylethyl)-6-methylpyridine-2-carboxamide
CID 63182583
N-[(1S)-1,2-diphenylethyl]-4-ethylthiadiazole-5-carboxamide
CID 96996379
N-(1,2-diphenylethyl)pentanamide
CID 134014505

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide (CID 42749014) is 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide is CCc1ccc(-n2ccc(C#N)c2C(=O)NC(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide?
The InChIKey is VWCJLKHAKVGRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c1-2-21-13-15-25(16-14-21)31-18-17-24(20-29)27(31)28(32)30-26(23-11-7-4-8-12-23)19-22-9-5-3-6-10-22/h3-18,26H,2,19H2,1H3,(H,30,32).
What are the key properties of 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide?
3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 42749014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).