cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone

C20H23F3N6O2 — CID 58039873

IUPACcyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C20H23F3N6O2/c1-2-31-19-26-17(24-15-5-3-4-14(12-15)20(21,22)23)25-18(27-19)29-10-8-28(9-11-29)16(30)13-6-7-13/h3-5,12-13H,2,6-11H2,1H3,(H,24,25,26,27)
InChIKeySVAKCHYBGWUBRW-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.09
Rot. Bonds6

About cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone

cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone (PubChem CID 58039873) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
PubChem CID58039873
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Namecyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C20H23F3N6O2/c1-2-31-19-26-17(24-15-5-3-4-14(12-15)20(21,22)23)25-18(27-19)29-10-8-28(9-11-29)16(30)13-6-7-13/h3-5,12-13H,2,6-11H2,1H3,(H,24,25,26,27)
InChIKeySVAKCHYBGWUBRW-UHFFFAOYSA-N
XLogP3.09
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone (CID 58039873) is cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)C3CC3)CC2)n1.
What is the InChIKey of cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone?
The InChIKey is SVAKCHYBGWUBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-2-31-19-26-17(24-15-5-3-4-14(12-15)20(21,22)23)25-18(27-19)29-10-8-28(9-11-29)16(30)13-6-7-13/h3-5,12-13H,2,6-11H2,1H3,(H,24,25,26,27).
What are the key properties of cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone?
cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 436.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).