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

C20H23BrFN3O — CID 137376332

IUPACN-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(Br)ccc2N2CCN(C)CC2)cc(C)c1F
InChIInChI=1S/C20H23BrFN3O/c1-13-10-15(11-14(2)19(13)22)20(26)23-17-12-16(21)4-5-18(17)25-8-6-24(3)7-9-25/h4-5,10-12H,6-9H2,1-3H3,(H,23,26)
InChIKeyQQCIBLARDGPLQG-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.21
Rot. Bonds3

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

N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide (PubChem CID 137376332) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
PubChem CID137376332
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC NameN-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(Br)ccc2N2CCN(C)CC2)cc(C)c1F
InChIInChI=1S/C20H23BrFN3O/c1-13-10-15(11-14(2)19(13)22)20(26)23-17-12-16(21)4-5-18(17)25-8-6-24(3)7-9-25/h4-5,10-12H,6-9H2,1-3H3,(H,23,26)
InChIKeyQQCIBLARDGPLQG-UHFFFAOYSA-N
XLogP4.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421
4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 22414575
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide
CID 137376792
4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591
4-bromo-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092341
N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide
CID 174854329
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
N-(5-bromo-2-morpholin-4-ylphenyl)-2,4-difluorobenzamide
CID 51182017
2-bromo-4-fluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 16563640
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
The IUPAC name of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide (CID 137376332) is N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide.
What is the SMILES notation for N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
The canonical SMILES for N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide is Cc1cc(C(=O)Nc2cc(Br)ccc2N2CCN(C)CC2)cc(C)c1F.
What is the InChIKey of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
The InChIKey is QQCIBLARDGPLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-13-10-15(11-14(2)19(13)22)20(26)23-17-12-16(21)4-5-18(17)25-8-6-24(3)7-9-25/h4-5,10-12H,6-9H2,1-3H3,(H,23,26).
What are the key properties of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide has a molecular weight of 420.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide is sourced from PubChem (CID 137376332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).