N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide

C31H31N3O2 — CID 44578805

IUPACN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C31H31N3O2/c1-20-7-16-27(18-29(20)24-12-14-25(15-13-24)30(35)32-19-23-10-11-23)33-31(36)26-5-4-6-28(17-26)34-21(2)8-9-22(34)3/h4-9,12-18,23H,10-11,19H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyFFNCOUZIZMLFNJ-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.46
Rot. Bonds7

About N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide

N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 44578805) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID44578805
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C31H31N3O2/c1-20-7-16-27(18-29(20)24-12-14-25(15-13-24)30(35)32-19-23-10-11-23)33-31(36)26-5-4-6-28(17-26)34-21(2)8-9-22(34)3/h4-9,12-18,23H,10-11,19H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyFFNCOUZIZMLFNJ-UHFFFAOYSA-N
XLogP6.46
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide (CID 44578805) is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1.
What is the InChIKey of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is FFNCOUZIZMLFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-20-7-16-27(18-29(20)24-12-14-25(15-13-24)30(35)32-19-23-10-11-23)33-31(36)26-5-4-6-28(17-26)34-21(2)8-9-22(34)3/h4-9,12-18,23H,10-11,19H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 477.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-3-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 44578805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).