[4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate

C25H30F3NO5S — CID 11584352

IUPAC[4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F3NO5S/c1-24(2,3)33-23(30)29(17-18-7-5-4-6-8-18)21-13-9-19(10-14-21)20-11-15-22(16-12-20)34-35(31,32)25(26,27)28/h4-8,11-12,15-16,19,21H,9-10,13-14,17H2,1-3H3
InChIKeyIHHJBGRDPLENDA-UHFFFAOYSA-N
MW513.58 g/mol
LogP6.38
Rot. Bonds6

About [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate

[4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate (PubChem CID 11584352) has the molecular formula C25H30F3NO5S and a molecular weight of 513.58 g/mol. Its IUPAC name is [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate
PubChem CID11584352
Molecular FormulaC25H30F3NO5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Name[4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F3NO5S/c1-24(2,3)33-23(30)29(17-18-7-5-4-6-8-18)21-13-9-19(10-14-21)20-11-15-22(16-12-20)34-35(31,32)25(26,27)28/h4-8,11-12,15-16,19,21H,9-10,13-14,17H2,1-3H3
InChIKeyIHHJBGRDPLENDA-UHFFFAOYSA-N
XLogP6.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
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 [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate (CID 11584352) is [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is IHHJBGRDPLENDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO5S/c1-24(2,3)33-23(30)29(17-18-7-5-4-6-8-18)21-13-9-19(10-14-21)20-11-15-22(16-12-20)34-35(31,32)25(26,27)28/h4-8,11-12,15-16,19,21H,9-10,13-14,17H2,1-3H3.
What are the key properties of [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
[4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 513.58 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11584352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).