N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide

C26H23FN2O — CID 157459461

IUPACN-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide
SMILESCc1ccc(C2=C(Cc3ccccc3)N=C(N(C)C(=O)c3ccccc3F)C2)cc1
InChIInChI=1S/C26H23FN2O/c1-18-12-14-20(15-13-18)22-17-25(28-24(22)16-19-8-4-3-5-9-19)29(2)26(30)21-10-6-7-11-23(21)27/h3-15H,16-17H2,1-2H3
InChIKeyXZXIJRJHQWFCNN-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.66
Rot. Bonds4

About N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide

N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide (PubChem CID 157459461) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide
PubChem CID157459461
Molecular FormulaC26H23FN2O
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC NameN-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide
SMILESCc1ccc(C2=C(Cc3ccccc3)N=C(N(C)C(=O)c3ccccc3F)C2)cc1
InChIInChI=1S/C26H23FN2O/c1-18-12-14-20(15-13-18)22-17-25(28-24(22)16-19-8-4-3-5-9-19)29(2)26(30)21-10-6-7-11-23(21)27/h3-15H,16-17H2,1-2H3
InChIKeyXZXIJRJHQWFCNN-UHFFFAOYSA-N
XLogP5.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide (CID 157459461) is N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide is Cc1ccc(C2=C(Cc3ccccc3)N=C(N(C)C(=O)c3ccccc3F)C2)cc1.
What is the InChIKey of N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is XZXIJRJHQWFCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O/c1-18-12-14-20(15-13-18)22-17-25(28-24(22)16-19-8-4-3-5-9-19)29(2)26(30)21-10-6-7-11-23(21)27/h3-15H,16-17H2,1-2H3.
What are the key properties of N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide?
N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 398.48 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzyl-4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 157459461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).