N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide

C27H36FN3O2 — CID 129105295

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(N2CCC(C(=O)NCCC3CCN(Cc4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C27H36FN3O2/c1-33-26-8-7-24(19-25(26)28)31-17-12-23(13-18-31)27(32)29-14-9-21-10-15-30(16-11-21)20-22-5-3-2-4-6-22/h2-8,19,21,23H,9-18,20H2,1H3,(H,29,32)
InChIKeyPSFJHVIBTHPMPF-UHFFFAOYSA-N
MW453.60 g/mol
LogP4.47
Rot. Bonds8

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide (PubChem CID 129105295) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide
PubChem CID129105295
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(N2CCC(C(=O)NCCC3CCN(Cc4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C27H36FN3O2/c1-33-26-8-7-24(19-25(26)28)31-17-12-23(13-18-31)27(32)29-14-9-21-10-15-30(16-11-21)20-22-5-3-2-4-6-22/h2-8,19,21,23H,9-18,20H2,1H3,(H,29,32)
InChIKeyPSFJHVIBTHPMPF-UHFFFAOYSA-N
XLogP4.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide (CID 129105295) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide is COc1ccc(N2CCC(C(=O)NCCC3CCN(Cc4ccccc4)CC3)CC2)cc1F.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide?
The InChIKey is PSFJHVIBTHPMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-33-26-8-7-24(19-25(26)28)31-17-12-23(13-18-31)27(32)29-14-9-21-10-15-30(16-11-21)20-22-5-3-2-4-6-22/h2-8,19,21,23H,9-18,20H2,1H3,(H,29,32).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide has a molecular weight of 453.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 129105295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).