3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C22H28F2N4O — CID 90305997

IUPAC3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(C)(F)F)c2)cc1C
InChIInChI=1S/C22H28F2N4O/c1-15-11-20(25-13-16(15)2)26-21(29)17-5-6-18(19(12-17)22(3,23)24)14-28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29)
InChIKeyBNNHTTKMDRCYAM-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.81
Rot. Bonds5

About 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 90305997) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID90305997
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(C)(F)F)c2)cc1C
InChIInChI=1S/C22H28F2N4O/c1-15-11-20(25-13-16(15)2)26-21(29)17-5-6-18(19(12-17)22(3,23)24)14-28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29)
InChIKeyBNNHTTKMDRCYAM-UHFFFAOYSA-N
XLogP3.81
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 69231860
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 154275928
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 67345907
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
2-(cyclopropylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 11671413
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 23145996
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
CID 66669972

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 90305997) is 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(C)(F)F)c2)cc1C.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is BNNHTTKMDRCYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O/c1-15-11-20(25-13-16(15)2)26-21(29)17-5-6-18(19(12-17)22(3,23)24)14-28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29).
What are the key properties of 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 402.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 90305997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).