[(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate

C36H28F14N6O15S3 — CID 58616580

IUPAC[(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
SMILESC/C(=N\OS(=O)(=O)C(F)F)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C36H28F14N6O15S3/c1-20(51-69-72(60,61)29(37)38)21-2-8-24(9-3-21)66-17-14-54-30(57)55(15-18-67-25-10-4-22(5-11-25)27(33(39,40)41)52-70-73(62,63)35(45,46)47)32(59)56(31(54)58)16-19-68-26-12-6-23(7-13-26)28(34(42,43)44)53-71-74(64,65)36(48,49)50/h2-13,29H,14-19H2,1H3/b51-20+,52-27-,53-28-
InChIKeyNDMVJPVVQSDDCZ-HJMYKCPWSA-N
MW1146.82 g/mol
LogP4.97
Rot. Bonds22

About [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate

[(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate (PubChem CID 58616580) has the molecular formula C36H28F14N6O15S3 and a molecular weight of 1146.82 g/mol. Its IUPAC name is [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
PubChem CID58616580
Molecular FormulaC36H28F14N6O15S3
Molecular Weight1146.82 g/mol
Exact Mass1146.06
IUPAC Name[(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
SMILESC/C(=N\OS(=O)(=O)C(F)F)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C36H28F14N6O15S3/c1-20(51-69-72(60,61)29(37)38)21-2-8-24(9-3-21)66-17-14-54-30(57)55(15-18-67-25-10-4-22(5-11-25)27(33(39,40)41)52-70-73(62,63)35(45,46)47)32(59)56(31(54)58)16-19-68-26-12-6-23(7-13-26)28(34(42,43)44)53-71-74(64,65)36(48,49)50/h2-13,29H,14-19H2,1H3/b51-20+,52-27-,53-28-
InChIKeyNDMVJPVVQSDDCZ-HJMYKCPWSA-N
XLogP4.97
TPSA260.88 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 58582690
[(E)-1-[4-[2-[5-[2-[4-[(E)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-3-[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate
CID 58582698
[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate
CID 58582702
1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 58582703
[(Z)-[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 58582704
[[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 58616584
[1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
CID 58616588
[[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 76822855
[[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 76839446
[(Z)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(E)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate
CID 90806206
[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 90857301
[(Z)-1-[4-[2-[5-[2-[4-[N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-3-[2-[4-[(E)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate
CID 90858043

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate (CID 58616580) is [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate is C/C(=N\OS(=O)(=O)C(F)F)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
The InChIKey is NDMVJPVVQSDDCZ-HJMYKCPWSA-N. The full InChI is InChI=1S/C36H28F14N6O15S3/c1-20(51-69-72(60,61)29(37)38)21-2-8-24(9-3-21)66-17-14-54-30(57)55(15-18-67-25-10-4-22(5-11-25)27(33(39,40)41)52-70-73(62,63)35(45,46)47)32(59)56(31(54)58)16-19-68-26-12-6-23(7-13-26)28(34(42,43)44)53-71-74(64,65)36(48,49)50/h2-13,29H,14-19H2,1H3/b51-20+,52-27-,53-28-.
What are the key properties of [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
[(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate has a molecular weight of 1146.82 g/mol, XLogP of 4.97, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-[2-[3-[2-[4-[(E)-N-(difluoromethylsulfonyloxy)-C-methylcarbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-5-[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 58616580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).