1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide

C28H25N3O — CID 167853420

IUPAC1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(-c3cccc(C#N)c3)cc2)ccn1Cc1ccccc1
InChIInChI=1S/C28H25N3O/c1-20(24-11-13-25(14-12-24)26-10-6-9-23(17-26)18-29)30-28(32)27-15-16-31(21(27)2)19-22-7-4-3-5-8-22/h3-17,20H,19H2,1-2H3,(H,30,32)
InChIKeyKTYAQKWWXUIVQQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.87
Rot. Bonds6

About 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide

1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide (PubChem CID 167853420) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide
PubChem CID167853420
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(-c3cccc(C#N)c3)cc2)ccn1Cc1ccccc1
InChIInChI=1S/C28H25N3O/c1-20(24-11-13-25(14-12-24)26-10-6-9-23(17-26)18-29)30-28(32)27-15-16-31(21(27)2)19-22-7-4-3-5-8-22/h3-17,20H,19H2,1-2H3,(H,30,32)
InChIKeyKTYAQKWWXUIVQQ-UHFFFAOYSA-N
XLogP5.87
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756083
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CID 60739766
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea
CID 166355311
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
3-[4-[(3-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71142060
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041
3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099487
3-methyl-N-[(1S)-1-(4-phenylphenyl)ethyl]-1,2-thiazole-4-carboxamide
CID 97255775
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide (CID 167853420) is 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NC(C)c2ccc(-c3cccc(C#N)c3)cc2)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is KTYAQKWWXUIVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c1-20(24-11-13-25(14-12-24)26-10-6-9-23(17-26)18-29)30-28(32)27-15-16-31(21(27)2)19-22-7-4-3-5-8-22/h3-17,20H,19H2,1-2H3,(H,30,32).
What are the key properties of 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide?
1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 167853420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).