N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide

C28H31N5O — CID 3413456

IUPACN-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1
InChIInChI=1S/C28H31N5O/c1-22-11-13-23(14-12-22)18-29-27(34)24-8-7-15-31(20-24)21-25-19-30-33(26-9-3-2-4-10-26)28(25)32-16-5-6-17-32/h2-6,9-14,16-17,19,24H,7-8,15,18,20-21H2,1H3,(H,29,34)
InChIKeyOXWJJWSYTHJQNV-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.50
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide

N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide (PubChem CID 3413456) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
PubChem CID3413456
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1
InChIInChI=1S/C28H31N5O/c1-22-11-13-23(14-12-22)18-29-27(34)24-8-7-15-31(20-24)21-25-19-30-33(26-9-3-2-4-10-26)28(25)32-16-5-6-17-32/h2-6,9-14,16-17,19,24H,7-8,15,18,20-21H2,1H3,(H,29,34)
InChIKeyOXWJJWSYTHJQNV-UHFFFAOYSA-N
XLogP4.50
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide (CID 3413456) is N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)C2CCCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The InChIKey is OXWJJWSYTHJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-22-11-13-23(14-12-22)18-29-27(34)24-8-7-15-31(20-24)21-25-19-30-33(26-9-3-2-4-10-26)28(25)32-16-5-6-17-32/h2-6,9-14,16-17,19,24H,7-8,15,18,20-21H2,1H3,(H,29,34).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 3413456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).