5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide

C26H31FN3O+ — CID 7289303

IUPAC5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)NCC[NH+]3CCCCC3)c2C)cc1
InChIInChI=1S/C26H30FN3O/c1-19-6-12-23(13-7-19)30-20(2)24(18-25(30)21-8-10-22(27)11-9-21)26(31)28-14-17-29-15-4-3-5-16-29/h6-13,18H,3-5,14-17H2,1-2H3,(H,28,31)/p+1
InChIKeyNSWFEHQEOINEBU-UHFFFAOYSA-O
MW420.55 g/mol
LogP3.70
Rot. Bonds6

About 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide

5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide (PubChem CID 7289303) has the molecular formula C26H31FN3O+ and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide
PubChem CID7289303
Molecular FormulaC26H31FN3O+
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)NCC[NH+]3CCCCC3)c2C)cc1
InChIInChI=1S/C26H30FN3O/c1-19-6-12-23(13-7-19)30-20(2)24(18-25(30)21-8-10-22(27)11-9-21)26(31)28-14-17-29-15-4-3-5-16-29/h6-13,18H,3-5,14-17H2,1-2H3,(H,28,31)/p+1
InChIKeyNSWFEHQEOINEBU-UHFFFAOYSA-O
XLogP3.70
TPSA38.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-2-methyl-1-phenyl-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide
CID 7231138
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 42785293
2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
CID 7218541
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium
CID 7306703
5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 4209005
5-(4-chlorophenyl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 42785571
5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 7307029
N-benzyl-5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 7307072
4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 42791698
5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 42785570
3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7499258

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide (CID 7289303) is 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide is Cc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)NCC[NH+]3CCCCC3)c2C)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide?
The InChIKey is NSWFEHQEOINEBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30FN3O/c1-19-6-12-23(13-7-19)30-20(2)24(18-25(30)21-8-10-22(27)11-9-21)26(31)28-14-17-29-15-4-3-5-16-29/h6-13,18H,3-5,14-17H2,1-2H3,(H,28,31)/p+1.
What are the key properties of 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide?
5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 7289303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).