N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide

C28H32ClN3O2 — CID 121413426

IUPACN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCCCOc1ccccc1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H32ClN3O2/c29-24-13-11-22(12-14-24)27(26-10-4-5-17-31-26)32(28(33)23-15-18-30-19-16-23)20-6-7-21-34-25-8-2-1-3-9-25/h1-5,8-14,17,23,27,30H,6-7,15-16,18-21H2
InChIKeyYHTRIFSNISGWGP-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.51
Rot. Bonds10

About N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide

N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide (PubChem CID 121413426) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide
PubChem CID121413426
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCCCOc1ccccc1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H32ClN3O2/c29-24-13-11-22(12-14-24)27(26-10-4-5-17-31-26)32(28(33)23-15-18-30-19-16-23)20-6-7-21-34-25-8-2-1-3-9-25/h1-5,8-14,17,23,27,30H,6-7,15-16,18-21H2
InChIKeyYHTRIFSNISGWGP-UHFFFAOYSA-N
XLogP5.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121413387
N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121413373
N-[2-(2-chlorophenoxy)ethyl]-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 121413115
N-[2-(2-chlorophenoxy)ethyl]-N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 121413065
N-[(S)-cyclohexyl(pyridin-2-yl)methyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121413046
N-[2-(2-fluorophenoxy)ethyl]-N-[(S)-(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 121413013
N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-(2-methyl-1-phenoxypropan-2-yl)piperidine-4-carboxamide
CID 121412934
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]acetamide
CID 121412882
N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413326
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride
CID 121413091
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 137423539
N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-ethyl-4-methoxybutanamide
CID 95979967

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide (CID 121413426) is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide is O=C(C1CCNCC1)N(CCCCOc1ccccc1)C(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide?
The InChIKey is YHTRIFSNISGWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c29-24-13-11-22(12-14-24)27(26-10-4-5-17-31-26)32(28(33)23-15-18-30-19-16-23)20-6-7-21-34-25-8-2-1-3-9-25/h1-5,8-14,17,23,27,30H,6-7,15-16,18-21H2.
What are the key properties of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide?
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide has a molecular weight of 478.04 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide is sourced from PubChem (CID 121413426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).