N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide

C22H26F2N4O2 — CID 174854329

IUPACN-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide
SMILESCc1c(F)ccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2N2CCN(C)CC2)c1F
InChIInChI=1S/C22H26F2N4O2/c1-14-17(23)7-6-16(20(14)24)21(29)25-18-13-15(22(30)26(2)3)5-8-19(18)28-11-9-27(4)10-12-28/h5-8,13H,9-12H2,1-4H3,(H,25,29)
InChIKeyVBWOOWGREXIPIO-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.98
Rot. Bonds4

About N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide

N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide (PubChem CID 174854329) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide
PubChem CID174854329
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC NameN-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide
SMILESCc1c(F)ccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2N2CCN(C)CC2)c1F
InChIInChI=1S/C22H26F2N4O2/c1-14-17(23)7-6-16(20(14)24)21(29)25-18-13-15(22(30)26(2)3)5-8-19(18)28-11-9-27(4)10-12-28/h5-8,13H,9-12H2,1-4H3,(H,25,29)
InChIKeyVBWOOWGREXIPIO-UHFFFAOYSA-N
XLogP2.98
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134143930
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092
3-N,3-N-dimethyl-1-N-[2-(4-methylpiperazin-1-yl)phenyl]benzene-1,3-dicarboxamide
CID 57327062
N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 137376332
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-amino-N,N-dimethyl-4-(4-methylpiperazin-1-yl)benzamide
CID 82990188
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodo-3-methylbenzamide
CID 38917765
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide?
The IUPAC name of N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide (CID 174854329) is N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide.
What is the SMILES notation for N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide?
The canonical SMILES for N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide is Cc1c(F)ccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2N2CCN(C)CC2)c1F.
What is the InChIKey of N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide?
The InChIKey is VBWOOWGREXIPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-14-17(23)7-6-16(20(14)24)21(29)25-18-13-15(22(30)26(2)3)5-8-19(18)28-11-9-27(4)10-12-28/h5-8,13H,9-12H2,1-4H3,(H,25,29).
What are the key properties of N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide?
N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide has a molecular weight of 416.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide is sourced from PubChem (CID 174854329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).