N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide

C28H32FN3O2 — CID 46944232

IUPACN-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
SMILESCc1cccnc1C(NC(=O)C1CCN(CCCOc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O2/c1-21-7-5-16-30-26(21)27(22-10-12-24(29)13-11-22)31-28(33)23-14-18-32(19-15-23)17-6-20-34-25-8-3-2-4-9-25/h2-5,7-13,16,23,27H,6,14-15,17-20H2,1H3,(H,31,33)
InChIKeyFNLAIIQKWLZPIP-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.92
Rot. Bonds9

About N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide

N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide (PubChem CID 46944232) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
PubChem CID46944232
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC NameN-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
SMILESCc1cccnc1C(NC(=O)C1CCN(CCCOc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O2/c1-21-7-5-16-30-26(21)27(22-10-12-24(29)13-11-22)31-28(33)23-14-18-32(19-15-23)17-6-20-34-25-8-3-2-4-9-25/h2-5,7-13,16,23,27H,6,14-15,17-20H2,1H3,(H,31,33)
InChIKeyFNLAIIQKWLZPIP-UHFFFAOYSA-N
XLogP4.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide (CID 46944232) is N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide is Cc1cccnc1C(NC(=O)C1CCN(CCCOc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
The InChIKey is FNLAIIQKWLZPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-21-7-5-16-30-26(21)27(22-10-12-24(29)13-11-22)31-28(33)23-14-18-32(19-15-23)17-6-20-34-25-8-3-2-4-9-25/h2-5,7-13,16,23,27H,6,14-15,17-20H2,1H3,(H,31,33).
What are the key properties of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 46944232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).