2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

C27H24F3N9O — CID 132523862

IUPAC2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIInChI=1S/C27H24F3N9O/c1-40-22-9-7-20(8-10-22)33-24-35-25(34-21-6-2-5-19(16-21)27(28,29)30)37-26(36-24)39-14-12-38(13-15-39)23-18(17-31)4-3-11-32-23/h2-11,16H,12-15H2,1H3,(H2,33,34,35,36,37)
InChIKeyXMTZXGINSRQIFY-UHFFFAOYSA-N
MW547.55 g/mol
LogP4.98
Rot. Bonds7

About 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 132523862) has the molecular formula C27H24F3N9O and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID132523862
Molecular FormulaC27H24F3N9O
Molecular Weight547.55 g/mol
Exact Mass547.21
IUPAC Name2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIInChI=1S/C27H24F3N9O/c1-40-22-9-7-20(8-10-22)33-24-35-25(34-21-6-2-5-19(16-21)27(28,29)30)37-26(36-24)39-14-12-38(13-15-39)23-18(17-31)4-3-11-32-23/h2-11,16H,12-15H2,1H3,(H2,33,34,35,36,37)
InChIKeyXMTZXGINSRQIFY-UHFFFAOYSA-N
XLogP4.98
TPSA115.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 132523862) is 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XMTZXGINSRQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N9O/c1-40-22-9-7-20(8-10-22)33-24-35-25(34-21-6-2-5-19(16-21)27(28,29)30)37-26(36-24)39-14-12-38(13-15-39)23-18(17-31)4-3-11-32-23/h2-11,16H,12-15H2,1H3,(H2,33,34,35,36,37).
What are the key properties of 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 547.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 132523862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).