N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide

C17H18BrFN2OS — CID 47548389

IUPACN-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Br)cc2F)CC1)c1cccs1
InChIInChI=1S/C17H18BrFN2OS/c18-13-4-3-12(15(19)10-13)11-21-7-5-14(6-8-21)20-17(22)16-2-1-9-23-16/h1-4,9-10,14H,5-8,11H2,(H,20,22)
InChIKeyGTKPUVYFXYZORA-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.04
Rot. Bonds4

About N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide

N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 47548389) has the molecular formula C17H18BrFN2OS and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID47548389
Molecular FormulaC17H18BrFN2OS
Molecular Weight397.31 g/mol
Exact Mass396.03
IUPAC NameN-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Br)cc2F)CC1)c1cccs1
InChIInChI=1S/C17H18BrFN2OS/c18-13-4-3-12(15(19)10-13)11-21-7-5-14(6-8-21)20-17(22)16-2-1-9-23-16/h1-4,9-10,14H,5-8,11H2,(H,20,22)
InChIKeyGTKPUVYFXYZORA-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide (CID 47548389) is N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide is O=C(NC1CCN(Cc2ccc(Br)cc2F)CC1)c1cccs1.
What is the InChIKey of N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is GTKPUVYFXYZORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2OS/c18-13-4-3-12(15(19)10-13)11-21-7-5-14(6-8-21)20-17(22)16-2-1-9-23-16/h1-4,9-10,14H,5-8,11H2,(H,20,22).
What are the key properties of N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 397.31 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 47548389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).