N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

C25H26F4N6O2 — CID 90917589

IUPACN-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)c(C(F)(F)F)c4)CC3)n2)c1C
InChIInChI=1S/C25H26F4N6O2/c1-15-21(32-16(2)36)4-3-5-22(15)33-23-30-14-31-24(34-23)35-10-8-18(9-11-35)37-13-17-6-7-20(26)19(12-17)25(27,28)29/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,32,36)(H,30,31,33,34)
InChIKeyIBJFJWUKXRBJFI-UHFFFAOYSA-N
MW518.52 g/mol
LogP5.23
Rot. Bonds7

About N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 90917589) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID90917589
Molecular FormulaC25H26F4N6O2
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC NameN-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)c(C(F)(F)F)c4)CC3)n2)c1C
InChIInChI=1S/C25H26F4N6O2/c1-15-21(32-16(2)36)4-3-5-22(15)33-23-30-14-31-24(34-23)35-10-8-18(9-11-35)37-13-17-6-7-20(26)19(12-17)25(27,28)29/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,32,36)(H,30,31,33,34)
InChIKeyIBJFJWUKXRBJFI-UHFFFAOYSA-N
XLogP5.23
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 91041923
N-[3-[[4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 87498624
N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
CID 91497641
N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68561470
N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
CID 90914050
N-[2-methyl-3-[[4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45137326
N-[2-methyl-3-[[4-methyl-6-(4-phenylmethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562599
N-[2-methyl-3-[[4-[4-(2-phenylphenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 91278939
N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
CID 91340338
2,2,2-trifluoro-N-[3-[[4-(4-phenylmethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 87499064
N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68563831
N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68563267

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (CID 90917589) is N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)c(C(F)(F)F)c4)CC3)n2)c1C.
What is the InChIKey of N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is IBJFJWUKXRBJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-15-21(32-16(2)36)4-3-5-22(15)33-23-30-14-31-24(34-23)35-10-8-18(9-11-35)37-13-17-6-7-20(26)19(12-17)25(27,28)29/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,32,36)(H,30,31,33,34).
What are the key properties of N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 518.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 90917589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).