(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone

C29H35FN2O2 — CID 5126896

IUPAC(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone
SMILESCC(C)(C)N(Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)o1)Cc1ccccc1F
InChIInChI=1S/C29H35FN2O2/c1-29(2,3)32(20-24-11-7-8-12-26(24)30)21-25-13-14-27(34-25)28(33)31-17-15-23(16-18-31)19-22-9-5-4-6-10-22/h4-14,23H,15-21H2,1-3H3
InChIKeyVLJYIVMUPLWBNF-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.31
Rot. Bonds7

About (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone

(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone (PubChem CID 5126896) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone
PubChem CID5126896
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone
SMILESCC(C)(C)N(Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)o1)Cc1ccccc1F
InChIInChI=1S/C29H35FN2O2/c1-29(2,3)32(20-24-11-7-8-12-26(24)30)21-25-13-14-27(34-25)28(33)31-17-15-23(16-18-31)19-22-9-5-4-6-10-22/h4-14,23H,15-21H2,1-3H3
InChIKeyVLJYIVMUPLWBNF-UHFFFAOYSA-N
XLogP6.31
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone with MolForge

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Related Compounds

1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 3987146
(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone
CID 42750987
5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42750878
5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 42750343
(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
CID 159975613
1-(4-benzylpiperidin-1-yl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]propan-1-one
CID 42593363
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
1-(4-benzylpiperidin-1-yl)-2-[(2-fluorophenyl)methylamino]ethanone
CID 108997532
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
N-benzyl-3-(4-benzylpiperidin-1-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108962285
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone (CID 5126896) is (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone is CC(C)(C)N(Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)o1)Cc1ccccc1F.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone?
The InChIKey is VLJYIVMUPLWBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-29(2,3)32(20-24-11-7-8-12-26(24)30)21-25-13-14-27(34-25)28(33)31-17-15-23(16-18-31)19-22-9-5-4-6-10-22/h4-14,23H,15-21H2,1-3H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone?
(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone has a molecular weight of 462.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone is sourced from PubChem (CID 5126896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).