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

C23H23F4N7O2 — CID 68522237

IUPACN-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ncnc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)ccc1F
InChIInChI=1S/C23H23F4N7O2/c1-15(35)30-20-12-17(4-7-19(20)24)31-21-28-14-29-22(32-21)34-10-8-33(9-11-34)13-16-2-5-18(6-3-16)36-23(25,26)27/h2-7,12,14H,8-11,13H2,1H3,(H,30,35)(H,28,29,31,32)
InChIKeyNEZIVBDAGYCNBT-UHFFFAOYSA-N
MW505.48 g/mol
LogP3.93
Rot. Bonds7

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

N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 68522237) has the molecular formula C23H23F4N7O2 and a molecular weight of 505.48 g/mol. Its IUPAC name is N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID68522237
Molecular FormulaC23H23F4N7O2
Molecular Weight505.48 g/mol
Exact Mass505.18
IUPAC NameN-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ncnc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)ccc1F
InChIInChI=1S/C23H23F4N7O2/c1-15(35)30-20-12-17(4-7-19(20)24)31-21-28-14-29-22(32-21)34-10-8-33(9-11-34)13-16-2-5-18(6-3-16)36-23(25,26)27/h2-7,12,14H,8-11,13H2,1H3,(H,30,35)(H,28,29,31,32)
InChIKeyNEZIVBDAGYCNBT-UHFFFAOYSA-N
XLogP3.93
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 68522237) is N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2ncnc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is NEZIVBDAGYCNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O2/c1-15(35)30-20-12-17(4-7-19(20)24)31-21-28-14-29-22(32-21)34-10-8-33(9-11-34)13-16-2-5-18(6-3-16)36-23(25,26)27/h2-7,12,14H,8-11,13H2,1H3,(H,30,35)(H,28,29,31,32).
What are the key properties of N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 505.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 68522237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).