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

C30H30F6N6S2 — CID 138562830

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1
InChIInChI=1S/C30H30F6N6S2/c31-29(32,33)25-9-5-21(6-10-25)13-41-17-37-27(38-18-41)43-15-23-3-1-2-4-24(23)16-44-28-39-19-42(20-40-28)14-22-7-11-26(12-8-22)30(34,35)36/h1-12H,13-20H2,(H,37,38)(H,39,40)
InChIKeyAEHUDFNXBKUFPQ-UHFFFAOYSA-N
MW652.73 g/mol
LogP6.94
Rot. Bonds8

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

3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138562830) has the molecular formula C30H30F6N6S2 and a molecular weight of 652.73 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138562830
Molecular FormulaC30H30F6N6S2
Molecular Weight652.73 g/mol
Exact Mass652.19
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1
InChIInChI=1S/C30H30F6N6S2/c31-29(32,33)25-9-5-21(6-10-25)13-41-17-37-27(38-18-41)43-15-23-3-1-2-4-24(23)16-44-28-39-19-42(20-40-28)14-22-7-11-26(12-8-22)30(34,35)36/h1-12H,13-20H2,(H,37,38)(H,39,40)
InChIKeyAEHUDFNXBKUFPQ-UHFFFAOYSA-N
XLogP6.94
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138562830) is 3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is AEHUDFNXBKUFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N6S2/c31-29(32,33)25-9-5-21(6-10-25)13-41-17-37-27(38-18-41)43-15-23-3-1-2-4-24(23)16-44-28-39-19-42(20-40-28)14-22-7-11-26(12-8-22)30(34,35)36/h1-12H,13-20H2,(H,37,38)(H,39,40).
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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 652.73 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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 138562830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).