N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

C22H22F3N7O — CID 53372080

IUPACN-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C22H22F3N7O/c1-26-19(33)15-4-2-6-17(12-15)29-20-27-14-28-21(30-20)32-10-8-31(9-11-32)18-7-3-5-16(13-18)22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,33)(H,27,28,29,30)
InChIKeyHSMTVHSYAURGSR-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.32
Rot. Bonds5

About N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 53372080) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID53372080
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC NameN-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C22H22F3N7O/c1-26-19(33)15-4-2-6-17(12-15)29-20-27-14-28-21(30-20)32-10-8-31(9-11-32)18-7-3-5-16(13-18)22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,33)(H,27,28,29,30)
InChIKeyHSMTVHSYAURGSR-UHFFFAOYSA-N
XLogP3.32
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90946782
N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312782
3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312583
3-[[4-(3-methoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 77230967
3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312572
3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312688
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312832
3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312696
3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312668
N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312589
N-[3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68522714

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 53372080) is N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is HSMTVHSYAURGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-26-19(33)15-4-2-6-17(12-15)29-20-27-14-28-21(30-20)32-10-8-31(9-11-32)18-7-3-5-16(13-18)22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,33)(H,27,28,29,30).
What are the key properties of N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 457.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 53372080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).