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

C22H22F3N7O2 — CID 53371693

IUPACN-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C22H22F3N7O2/c1-26-19(33)15-4-2-5-16(12-15)29-20-27-14-28-21(30-20)32-10-8-31(9-11-32)17-6-3-7-18(13-17)34-22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,33)(H,27,28,29,30)
InChIKeyMUYWAGZCNHUEEJ-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.20
Rot. Bonds6

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

N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 53371693) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID53371693
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC NameN-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C22H22F3N7O2/c1-26-19(33)15-4-2-5-16(12-15)29-20-27-14-28-21(30-20)32-10-8-31(9-11-32)17-6-3-7-18(13-17)34-22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,33)(H,27,28,29,30)
InChIKeyMUYWAGZCNHUEEJ-UHFFFAOYSA-N
XLogP3.20
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 53371693) is N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC(F)(F)F)c4)CC3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is MUYWAGZCNHUEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-26-19(33)15-4-2-5-16(12-15)29-20-27-14-28-21(30-20)32-10-8-31(9-11-32)17-6-3-7-18(13-17)34-22(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-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 473.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 53371693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).