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

C25H27F3N6O2 — CID 53362500

IUPACN-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIInChI=1S/C25H27F3N6O2/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-20(11-13-34)36-14-18-6-8-19(9-7-18)25(26,27)28/h3-9,15,20H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
InChIKeyUNKLXLHKQLTRFB-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.09
Rot. Bonds7

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

N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 53362500) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID53362500
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC NameN-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIInChI=1S/C25H27F3N6O2/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-20(11-13-34)36-14-18-6-8-19(9-7-18)25(26,27)28/h3-9,15,20H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
InChIKeyUNKLXLHKQLTRFB-UHFFFAOYSA-N
XLogP5.09
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 53362500) is N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(F)(F)F)cc4)CC3)n2)c1C.
What is the InChIKey of N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is UNKLXLHKQLTRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-20(11-13-34)36-14-18-6-8-19(9-7-18)25(26,27)28/h3-9,15,20H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33).
What are the key properties of N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 500.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 53362500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).