N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

C28H35N5O — CID 3242249

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C28H35N5O/c34-27(29-16-13-23-9-3-1-4-10-23)24-14-19-31(20-15-24)22-25-21-30-33(26-11-5-2-6-12-26)28(25)32-17-7-8-18-32/h2,5-9,11-12,17-18,21,24H,1,3-4,10,13-16,19-20,22H2,(H,29,34)
InChIKeyUOGJVFUTTPHNJR-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.88
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 3242249) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID3242249
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C28H35N5O/c34-27(29-16-13-23-9-3-1-4-10-23)24-14-19-31(20-15-24)22-25-21-30-33(26-11-5-2-6-12-26)28(25)32-17-7-8-18-32/h2,5-9,11-12,17-18,21,24H,1,3-4,10,13-16,19-20,22H2,(H,29,34)
InChIKeyUOGJVFUTTPHNJR-UHFFFAOYSA-N
XLogP4.88
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 3242249) is N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is UOGJVFUTTPHNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c34-27(29-16-13-23-9-3-1-4-10-23)24-14-19-31(20-15-24)22-25-21-30-33(26-11-5-2-6-12-26)28(25)32-17-7-8-18-32/h2,5-9,11-12,17-18,21,24H,1,3-4,10,13-16,19-20,22H2,(H,29,34).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3242249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).