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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Related Compounds

N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 137376332
4-bromo-N-(4-fluoro-2-methoxyphenyl)-3-methylbenzamide
CID 115769609
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid
CID 44533134
4-(difluoromethoxy)-3-methoxy-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 24535249
N-(5-bromo-4-fluoro-2-methylphenyl)-3-methoxy-4-methylbenzamide
CID 103274645
[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
CID 18960619
N-(4-bromo-2,5-difluorophenyl)-4-hydroxy-3-methylbenzamide
CID 107676398
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421

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).