[8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C23H24Cl2F3NO5S — CID 57467209

IUPAC[8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2F3NO5S/c1-22(2,3)33-21(30)29-20-9-6-14-5-7-15(34-35(31,32)23(26,27)28)12-16(14)17(20)10-13-4-8-18(24)19(25)11-13/h4-5,7-8,11-12,17,20H,6,9-10H2,1-3H3,(H,29,30)
InChIKeyAAEVWFGBCUOANY-UHFFFAOYSA-N
MW554.41 g/mol
LogP6.39
Rot. Bonds5

About [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 57467209) has the molecular formula C23H24Cl2F3NO5S and a molecular weight of 554.41 g/mol. Its IUPAC name is [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID57467209
Molecular FormulaC23H24Cl2F3NO5S
Molecular Weight554.41 g/mol
Exact Mass553.07
IUPAC Name[8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2F3NO5S/c1-22(2,3)33-21(30)29-20-9-6-14-5-7-15(34-35(31,32)23(26,27)28)12-16(14)17(20)10-13-4-8-18(24)19(25)11-13/h4-5,7-8,11-12,17,20H,6,9-10H2,1-3H3,(H,29,30)
InChIKeyAAEVWFGBCUOANY-UHFFFAOYSA-N
XLogP6.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.41
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 57467209) is [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is AAEVWFGBCUOANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F3NO5S/c1-22(2,3)33-21(30)29-20-9-6-14-5-7-15(34-35(31,32)23(26,27)28)12-16(14)17(20)10-13-4-8-18(24)19(25)11-13/h4-5,7-8,11-12,17,20H,6,9-10H2,1-3H3,(H,29,30).
What are the key properties of [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 554.41 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3,4-dichlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57467209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).