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

C32H34F6N6S2 — CID 138574586

IUPAC3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1
InChIInChI=1S/C32H34F6N6S2/c33-31(34,35)27-9-5-23(6-10-27)13-15-43-19-39-29(40-20-43)45-17-25-3-1-2-4-26(25)18-46-30-41-21-44(22-42-30)16-14-24-7-11-28(12-8-24)32(36,37)38/h1-12H,13-22H2,(H,39,40)(H,41,42)
InChIKeyHEHYLXVUOXVFCU-UHFFFAOYSA-N
MW680.79 g/mol
LogP7.03
Rot. Bonds10

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

3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138574586) has the molecular formula C32H34F6N6S2 and a molecular weight of 680.79 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138574586
Molecular FormulaC32H34F6N6S2
Molecular Weight680.79 g/mol
Exact Mass680.22
IUPAC Name3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1
InChIInChI=1S/C32H34F6N6S2/c33-31(34,35)27-9-5-23(6-10-27)13-15-43-19-39-29(40-20-43)45-17-25-3-1-2-4-26(25)18-46-30-41-21-44(22-42-30)16-14-24-7-11-28(12-8-24)32(36,37)38/h1-12H,13-22H2,(H,39,40)(H,41,42)
InChIKeyHEHYLXVUOXVFCU-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-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138574586) is 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is FC(F)(F)c1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is HEHYLXVUOXVFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N6S2/c33-31(34,35)27-9-5-23(6-10-27)13-15-43-19-39-29(40-20-43)45-17-25-3-1-2-4-26(25)18-46-30-41-21-44(22-42-30)16-14-24-7-11-28(12-8-24)32(36,37)38/h1-12H,13-22H2,(H,39,40)(H,41,42).
What are the key properties of 3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-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-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138574586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).