3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine

C32H34F6N6S2 — CID 155011735

IUPAC3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1cccc(CCN2CNCN=C2SCc2ccccc2CSC2=NCNCN2CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H34F6N6S2/c33-31(34,35)27-9-3-5-23(15-27)11-13-43-21-39-19-41-29(43)45-17-25-7-1-2-8-26(25)18-46-30-42-20-40-22-44(30)14-12-24-6-4-10-28(16-24)32(36,37)38/h1-10,15-16,39-40H,11-14,17-22H2
InChIKeyLMGBZPMETICWPL-UHFFFAOYSA-N
MW680.79 g/mol
LogP7.03
Rot. Bonds10

About 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine

3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine (PubChem CID 155011735) has the molecular formula C32H34F6N6S2 and a molecular weight of 680.79 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine
PubChem CID155011735
Molecular FormulaC32H34F6N6S2
Molecular Weight680.79 g/mol
Exact Mass680.22
IUPAC Name3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1cccc(CCN2CNCN=C2SCc2ccccc2CSC2=NCNCN2CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H34F6N6S2/c33-31(34,35)27-9-3-5-23(15-27)11-13-43-21-39-19-41-29(43)45-17-25-7-1-2-8-26(25)18-46-30-42-20-40-22-44(30)14-12-24-6-4-10-28(16-24)32(36,37)38/h1-10,15-16,39-40H,11-14,17-22H2
InChIKeyLMGBZPMETICWPL-UHFFFAOYSA-N
XLogP7.03
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine (CID 155011735) is 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine is FC(F)(F)c1cccc(CCN2CNCN=C2SCc2ccccc2CSC2=NCNCN2CCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine?
The InChIKey is LMGBZPMETICWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N6S2/c33-31(34,35)27-9-3-5-23(15-27)11-13-43-21-39-19-41-29(43)45-17-25-7-1-2-8-26(25)18-46-30-42-20-40-22-44(30)14-12-24-6-4-10-28(16-24)32(36,37)38/h1-10,15-16,39-40H,11-14,17-22H2.
What are the key properties of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine?
3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine has a molecular weight of 680.79 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-4-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-dihydro-1H-1,3,5-triazin-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,6-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 155011735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).