5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide

C17H16BrF3N4O3 — CID 4845725

IUPAC5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H16BrF3N4O3/c18-13-3-2-12(28-13)16(27)23-10-15(26)25-7-5-24(6-8-25)14-4-1-11(9-22-14)17(19,20)21/h1-4,9H,5-8,10H2,(H,23,27)
InChIKeyDIAXPTBCAFTMSD-UHFFFAOYSA-N
MW461.24 g/mol
LogP2.53
Rot. Bonds4

About 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide

5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide (PubChem CID 4845725) has the molecular formula C17H16BrF3N4O3 and a molecular weight of 461.24 g/mol. Its IUPAC name is 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide
PubChem CID4845725
Molecular FormulaC17H16BrF3N4O3
Molecular Weight461.24 g/mol
Exact Mass460.04
IUPAC Name5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H16BrF3N4O3/c18-13-3-2-12(28-13)16(27)23-10-15(26)25-7-5-24(6-8-25)14-4-1-11(9-22-14)17(19,20)21/h1-4,9H,5-8,10H2,(H,23,27)
InChIKeyDIAXPTBCAFTMSD-UHFFFAOYSA-N
XLogP2.53
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide (CID 4845725) is 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide is O=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide?
The InChIKey is DIAXPTBCAFTMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O3/c18-13-3-2-12(28-13)16(27)23-10-15(26)25-7-5-24(6-8-25)14-4-1-11(9-22-14)17(19,20)21/h1-4,9H,5-8,10H2,(H,23,27).
What are the key properties of 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide?
5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide has a molecular weight of 461.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 4845725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).