[2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate

C36H30F6N2O8S2 — CID 11614779

IUPAC[2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate
SMILESO=C(C1=C(C(=O)N(Cc2ccccc2)c2ccccc2OS(=O)(=O)C(F)(F)F)CCCC1)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C36H30F6N2O8S2/c37-35(38,39)53(47,48)51-31-21-11-9-19-29(31)43(23-25-13-3-1-4-14-25)33(45)27-17-7-8-18-28(27)34(46)44(24-26-15-5-2-6-16-26)30-20-10-12-22-32(30)52-54(49,50)36(40,41)42/h1-6,9-16,19-22H,7-8,17-18,23-24H2
InChIKeyPFUQWDFCXAUKAN-UHFFFAOYSA-N
MW796.76 g/mol
LogP7.78
Rot. Bonds12

About [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate

[2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate (PubChem CID 11614779) has the molecular formula C36H30F6N2O8S2 and a molecular weight of 796.76 g/mol. Its IUPAC name is [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate
PubChem CID11614779
Molecular FormulaC36H30F6N2O8S2
Molecular Weight796.76 g/mol
Exact Mass796.13
IUPAC Name[2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate
SMILESO=C(C1=C(C(=O)N(Cc2ccccc2)c2ccccc2OS(=O)(=O)C(F)(F)F)CCCC1)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C36H30F6N2O8S2/c37-35(38,39)53(47,48)51-31-21-11-9-19-29(31)43(23-25-13-3-1-4-14-25)33(45)27-17-7-8-18-28(27)34(46)44(24-26-15-5-2-6-16-26)30-20-10-12-22-32(30)52-54(49,50)36(40,41)42/h1-6,9-16,19-22H,7-8,17-18,23-24H2
InChIKeyPFUQWDFCXAUKAN-UHFFFAOYSA-N
XLogP7.78
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.76
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
CID 11576836
[2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
CID 11657744
[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate
CID 101369789
2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270852
[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
2-amino-N-benzyl-N-(2-methoxyphenyl)acetamide
CID 39369464
N-benzyl-2-bromo-N-(2-phenoxyphenyl)acetamide
CID 71490575
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate (CID 11614779) is [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate is O=C(C1=C(C(=O)N(Cc2ccccc2)c2ccccc2OS(=O)(=O)C(F)(F)F)CCCC1)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate?
The InChIKey is PFUQWDFCXAUKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N2O8S2/c37-35(38,39)53(47,48)51-31-21-11-9-19-29(31)43(23-25-13-3-1-4-14-25)33(45)27-17-7-8-18-28(27)34(46)44(24-26-15-5-2-6-16-26)30-20-10-12-22-32(30)52-54(49,50)36(40,41)42/h1-6,9-16,19-22H,7-8,17-18,23-24H2.
What are the key properties of [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate?
[2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate has a molecular weight of 796.76 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11614779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).