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

C25H26F4N6O2 — CID 91041923

IUPACN-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4F)CC3)n2)c1C
InChIInChI=1S/C25H26F4N6O2/c1-15-20(32-16(2)36)7-4-8-21(15)33-23-30-14-31-24(34-23)35-11-9-18(10-12-35)37-13-17-5-3-6-19(22(17)26)25(27,28)29/h3-8,14,18H,9-13H2,1-2H3,(H,32,36)(H,30,31,33,34)
InChIKeyDAQXGRYCRLKBTM-UHFFFAOYSA-N
MW518.52 g/mol
LogP5.23
Rot. Bonds7

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

N-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 91041923) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[3-[[4-[4-[[2-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-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID91041923
Molecular FormulaC25H26F4N6O2
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC NameN-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4F)CC3)n2)c1C
InChIInChI=1S/C25H26F4N6O2/c1-15-20(32-16(2)36)7-4-8-21(15)33-23-30-14-31-24(34-23)35-11-9-18(10-12-35)37-13-17-5-3-6-19(22(17)26)25(27,28)29/h3-8,14,18H,9-13H2,1-2H3,(H,32,36)(H,30,31,33,34)
InChIKeyDAQXGRYCRLKBTM-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-[[2-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-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (CID 91041923) is N-[3-[[4-[4-[[2-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-[[2-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-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4F)CC3)n2)c1C.
What is the InChIKey of N-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is DAQXGRYCRLKBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-15-20(32-16(2)36)7-4-8-21(15)33-23-30-14-31-24(34-23)35-11-9-18(10-12-35)37-13-17-5-3-6-19(22(17)26)25(27,28)29/h3-8,14,18H,9-13H2,1-2H3,(H,32,36)(H,30,31,33,34).
What are the key properties of N-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
N-[3-[[4-[4-[[2-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-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 91041923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).