5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide

C21H25BrN2O3 — CID 108551736

IUPAC5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(NC(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)15-6-4-14(5-7-15)20(26)24-12-10-16(11-13-24)23-19(25)17-8-9-18(22)27-17/h4-9,16H,10-13H2,1-3H3,(H,23,25)
InChIKeyNBTKXDUNWMPLMD-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.37
Rot. Bonds3

About 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide

5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide (PubChem CID 108551736) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide
PubChem CID108551736
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(NC(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)15-6-4-14(5-7-15)20(26)24-12-10-16(11-13-24)23-19(25)17-8-9-18(22)27-17/h4-9,16H,10-13H2,1-3H3,(H,23,25)
InChIKeyNBTKXDUNWMPLMD-UHFFFAOYSA-N
XLogP4.37
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide (CID 108551736) is 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide is CC(C)(C)c1ccc(C(=O)N2CCC(NC(=O)c3ccc(Br)o3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide?
The InChIKey is NBTKXDUNWMPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-21(2,3)15-6-4-14(5-7-15)20(26)24-12-10-16(11-13-24)23-19(25)17-8-9-18(22)27-17/h4-9,16H,10-13H2,1-3H3,(H,23,25).
What are the key properties of 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide?
5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide has a molecular weight of 433.35 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide is sourced from PubChem (CID 108551736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).