4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide

C15H21BrFN3O2 — CID 133441421

IUPAC4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide
SMILESCC(O)CN1CCN(c2cc(Br)cc(F)c2C(N)=O)CC1C
InChIInChI=1S/C15H21BrFN3O2/c1-9-7-20(4-3-19(9)8-10(2)21)13-6-11(16)5-12(17)14(13)15(18)22/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H2,18,22)
InChIKeyGIDSLZKKSSQYCF-UHFFFAOYSA-N
MW374.25 g/mol
LogP1.58
Rot. Bonds4

About 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide

4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide (PubChem CID 133441421) has the molecular formula C15H21BrFN3O2 and a molecular weight of 374.25 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide
PubChem CID133441421
Molecular FormulaC15H21BrFN3O2
Molecular Weight374.25 g/mol
Exact Mass373.08
IUPAC Name4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide
SMILESCC(O)CN1CCN(c2cc(Br)cc(F)c2C(N)=O)CC1C
InChIInChI=1S/C15H21BrFN3O2/c1-9-7-20(4-3-19(9)8-10(2)21)13-6-11(16)5-12(17)14(13)15(18)22/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H2,18,22)
InChIKeyGIDSLZKKSSQYCF-UHFFFAOYSA-N
XLogP1.58
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide (CID 133441421) is 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide is CC(O)CN1CCN(c2cc(Br)cc(F)c2C(N)=O)CC1C.
What is the InChIKey of 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide?
The InChIKey is GIDSLZKKSSQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O2/c1-9-7-20(4-3-19(9)8-10(2)21)13-6-11(16)5-12(17)14(13)15(18)22/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H2,18,22).
What are the key properties of 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide?
4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide has a molecular weight of 374.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzamide is sourced from PubChem (CID 133441421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).