[4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate

C23H21F3N2O5S — CID 87165705

IUPAC[4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCc1noc(C)c1-c1cccc2c1C[C@H](NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H21F3N2O5S/c1-13-21(14(2)32-28-13)19-5-3-4-15-6-9-17(12-20(15)19)27-22(29)16-7-10-18(11-8-16)33-34(30,31)23(24,25)26/h3-5,7-8,10-11,17H,6,9,12H2,1-2H3,(H,27,29)/t17-/m1/s1
InChIKeyDUYASKYBUVHPPP-QGZVFWFLSA-N
MW494.49 g/mol
LogP4.47
Rot. Bonds5

About [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate

[4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 87165705) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
PubChem CID87165705
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name[4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCc1noc(C)c1-c1cccc2c1C[C@H](NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H21F3N2O5S/c1-13-21(14(2)32-28-13)19-5-3-4-15-6-9-17(12-20(15)19)27-22(29)16-7-10-18(11-8-16)33-34(30,31)23(24,25)26/h3-5,7-8,10-11,17H,6,9,12H2,1-2H3,(H,27,29)/t17-/m1/s1
InChIKeyDUYASKYBUVHPPP-QGZVFWFLSA-N
XLogP4.47
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate (CID 87165705) is [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate is Cc1noc(C)c1-c1cccc2c1C[C@H](NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2.
What is the InChIKey of [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is DUYASKYBUVHPPP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c1-13-21(14(2)32-28-13)19-5-3-4-15-6-9-17(12-20(15)19)27-22(29)16-7-10-18(11-8-16)33-34(30,31)23(24,25)26/h3-5,7-8,10-11,17H,6,9,12H2,1-2H3,(H,27,29)/t17-/m1/s1.
What are the key properties of [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
[4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 494.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87165705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).