[2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate

C38H35F3N2O7S — CID 11657744

IUPAC[2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2CC(C(=O)N(Cc3ccccc3)c3ccccc3)=C(C(=O)N(Cc3ccccc3)c3ccccc3OS(=O)(=O)C(F)(F)F)C[C@H]2O1
InChIInChI=1S/C38H35F3N2O7S/c1-37(2)48-33-22-29(35(44)42(28-18-10-5-11-19-28)24-26-14-6-3-7-15-26)30(23-34(33)49-37)36(45)43(25-27-16-8-4-9-17-27)31-20-12-13-21-32(31)50-51(46,47)38(39,40)41/h3-21,33-34H,22-25H2,1-2H3/t33-,34-/m1/s1
InChIKeyWCFKOOZRRQUHGS-KKLWWLSJSA-N
MW720.77 g/mol
LogP7.29
Rot. Bonds10

About [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate

[2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate (PubChem CID 11657744) has the molecular formula C38H35F3N2O7S and a molecular weight of 720.77 g/mol. Its IUPAC name is [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
PubChem CID11657744
Molecular FormulaC38H35F3N2O7S
Molecular Weight720.77 g/mol
Exact Mass720.21
IUPAC Name[2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2CC(C(=O)N(Cc3ccccc3)c3ccccc3)=C(C(=O)N(Cc3ccccc3)c3ccccc3OS(=O)(=O)C(F)(F)F)C[C@H]2O1
InChIInChI=1S/C38H35F3N2O7S/c1-37(2)48-33-22-29(35(44)42(28-18-10-5-11-19-28)24-26-14-6-3-7-15-26)30(23-34(33)49-37)36(45)43(25-27-16-8-4-9-17-27)31-20-12-13-21-32(31)50-51(46,47)38(39,40)41/h3-21,33-34H,22-25H2,1-2H3/t33-,34-/m1/s1
InChIKeyWCFKOOZRRQUHGS-KKLWWLSJSA-N
XLogP7.29
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate
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CID 11576836
[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate
CID 101369789
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834
[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate
CID 12023203
(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222818
(3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide
CID 11512525
3-methyl-N-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 69133595
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
N-benzyl-2-(2-methyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 55358303

Frequently Asked Questions

What is the IUPAC name of [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [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) is [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate is CC1(C)O[C@@H]2CC(C(=O)N(Cc3ccccc3)c3ccccc3)=C(C(=O)N(Cc3ccccc3)c3ccccc3OS(=O)(=O)C(F)(F)F)C[C@H]2O1.
What is the InChIKey of [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is WCFKOOZRRQUHGS-KKLWWLSJSA-N. The full InChI is InChI=1S/C38H35F3N2O7S/c1-37(2)48-33-22-29(35(44)42(28-18-10-5-11-19-28)24-26-14-6-3-7-15-26)30(23-34(33)49-37)36(45)43(25-27-16-8-4-9-17-27)31-20-12-13-21-32(31)50-51(46,47)38(39,40)41/h3-21,33-34H,22-25H2,1-2H3/t33-,34-/m1/s1.
What are the key properties of [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
[2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 720.77 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3aR,7aR)-6-[benzyl(phenyl)carbamoyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11657744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).