N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide

C32H36FN3O2 — CID 4209218

IUPACN-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide
SMILESCC1CCN(C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C32H36FN3O2/c1-23-13-17-36(18-14-23)32(38)29-22-28(34-31(37)26-7-9-27(33)10-8-26)11-12-30(29)35-19-15-25(16-20-35)21-24-5-3-2-4-6-24/h2-12,22-23,25H,13-21H2,1H3,(H,34,37)
InChIKeyBUVFZZHBFLISNL-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.41
Rot. Bonds6

About N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide

N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide (PubChem CID 4209218) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide
PubChem CID4209218
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide
SMILESCC1CCN(C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C32H36FN3O2/c1-23-13-17-36(18-14-23)32(38)29-22-28(34-31(37)26-7-9-27(33)10-8-26)11-12-30(29)35-19-15-25(16-20-35)21-24-5-3-2-4-6-24/h2-12,22-23,25H,13-21H2,1H3,(H,34,37)
InChIKeyBUVFZZHBFLISNL-UHFFFAOYSA-N
XLogP6.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 4014189
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054019
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3890026
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 1063832
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751196
1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea
CID 1054391
2-(4-benzylpiperidin-1-yl)-5-[(3-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 5032503
2-methyl-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066450
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide
CID 1054008

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide (CID 4209218) is N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide is CC1CCN(C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCC(Cc3ccccc3)CC2)CC1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide?
The InChIKey is BUVFZZHBFLISNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O2/c1-23-13-17-36(18-14-23)32(38)29-22-28(34-31(37)26-7-9-27(33)10-8-26)11-12-30(29)35-19-15-25(16-20-35)21-24-5-3-2-4-6-24/h2-12,22-23,25H,13-21H2,1H3,(H,34,37).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide?
N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide has a molecular weight of 513.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 4209218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).