[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate

C25H26F3NO4S — CID 11576836

IUPAC[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
SMILESO=C(C1=C[C@H]2CCCC[C@@H]2CC1)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H26F3NO4S/c26-25(27,28)34(31,32)33-23-13-7-6-12-22(23)29(17-18-8-2-1-3-9-18)24(30)21-15-14-19-10-4-5-11-20(19)16-21/h1-3,6-9,12-13,16,19-20H,4-5,10-11,14-15,17H2/t19-,20-/m1/s1
InChIKeyZRJCOFQAGJRAHY-WOJBJXKFSA-N
MW493.55 g/mol
LogP5.97
Rot. Bonds6

About [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate

[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate (PubChem CID 11576836) has the molecular formula C25H26F3NO4S and a molecular weight of 493.55 g/mol. Its IUPAC name is [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
PubChem CID11576836
Molecular FormulaC25H26F3NO4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate
SMILESO=C(C1=C[C@H]2CCCC[C@@H]2CC1)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H26F3NO4S/c26-25(27,28)34(31,32)33-23-13-7-6-12-22(23)29(17-18-8-2-1-3-9-18)24(30)21-15-14-19-10-4-5-11-20(19)16-21/h1-3,6-9,12-13,16,19-20H,4-5,10-11,14-15,17H2/t19-,20-/m1/s1
InChIKeyZRJCOFQAGJRAHY-WOJBJXKFSA-N
XLogP5.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
CID 11614779
[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-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
2-[benzyl(methylsulfonyl)amino]-N-cyclohexyl-N-methylbenzamide
CID 46778449
2-amino-N-benzyl-N-(2-methoxyphenyl)acetamide
CID 39369464
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
N-(2-aminophenyl)-N-benzylcyclopentanecarboxamide
CID 141090307
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
CID 118088046

Frequently Asked Questions

What is the IUPAC name of [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate (CID 11576836) is [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate is O=C(C1=C[C@H]2CCCC[C@@H]2CC1)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is ZRJCOFQAGJRAHY-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26F3NO4S/c26-25(27,28)34(31,32)33-23-13-7-6-12-22(23)29(17-18-8-2-1-3-9-18)24(30)21-15-14-19-10-4-5-11-20(19)16-21/h1-3,6-9,12-13,16,19-20H,4-5,10-11,14-15,17H2/t19-,20-/m1/s1.
What are the key properties of [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate?
[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 493.55 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-benzylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11576836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).