4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

C20H23BrFN3O2 — CID 22414575

IUPAC4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
SMILESCOc1cc(F)c(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C20H23BrFN3O2/c1-13-10-14(4-5-15(13)21)20(26)23-17-12-18(19(27-3)11-16(17)22)25-8-6-24(2)7-9-25/h4-5,10-12H,6-9H2,1-3H3,(H,23,26)
InChIKeyCHNXVCWALQBQHD-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.91
Rot. Bonds4

About 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide (PubChem CID 22414575) has the molecular formula C20H23BrFN3O2 and a molecular weight of 436.33 g/mol. Its IUPAC name is 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
PubChem CID22414575
Molecular FormulaC20H23BrFN3O2
Molecular Weight436.33 g/mol
Exact Mass435.10
IUPAC Name4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
SMILESCOc1cc(F)c(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C20H23BrFN3O2/c1-13-10-14(4-5-15(13)21)20(26)23-17-12-18(19(27-3)11-16(17)22)25-8-6-24(2)7-9-25/h4-5,10-12H,6-9H2,1-3H3,(H,23,26)
InChIKeyCHNXVCWALQBQHD-UHFFFAOYSA-N
XLogP3.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The IUPAC name of 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide (CID 22414575) is 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide is COc1cc(F)c(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The InChIKey is CHNXVCWALQBQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O2/c1-13-10-14(4-5-15(13)21)20(26)23-17-12-18(19(27-3)11-16(17)22)25-8-6-24(2)7-9-25/h4-5,10-12H,6-9H2,1-3H3,(H,23,26).
What are the key properties of 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide has a molecular weight of 436.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 22414575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).