N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide

C17H23BrFN3O2 — CID 71846087

IUPACN-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(C2CCOC2)CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H23BrFN3O2/c18-13-1-2-16(15(19)11-13)20-17(23)3-5-21-6-8-22(9-7-21)14-4-10-24-12-14/h1-2,11,14H,3-10,12H2,(H,20,23)
InChIKeyWONQJNHABOUJAN-UHFFFAOYSA-N
MW400.29 g/mol
LogP2.32
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide

N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide (PubChem CID 71846087) has the molecular formula C17H23BrFN3O2 and a molecular weight of 400.29 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
PubChem CID71846087
Molecular FormulaC17H23BrFN3O2
Molecular Weight400.29 g/mol
Exact Mass399.10
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(C2CCOC2)CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H23BrFN3O2/c18-13-1-2-16(15(19)11-13)20-17(23)3-5-21-6-8-22(9-7-21)14-4-10-24-12-14/h1-2,11,14H,3-10,12H2,(H,20,23)
InChIKeyWONQJNHABOUJAN-UHFFFAOYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide (CID 71846087) is N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide is O=C(CCN1CCN(C2CCOC2)CC1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide?
The InChIKey is WONQJNHABOUJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN3O2/c18-13-1-2-16(15(19)11-13)20-17(23)3-5-21-6-8-22(9-7-21)14-4-10-24-12-14/h1-2,11,14H,3-10,12H2,(H,20,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide?
N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide has a molecular weight of 400.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 71846087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).