[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate

C29H24F3NO4S — CID 22961940

IUPAC[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F
InChIInChI=1S/C29H24F3NO4S/c30-29(31,32)38(34,35)37-24-16-9-10-20(19-24)18-23-15-7-8-17-25(23)28-33-26(21-11-3-1-4-12-21)27(36-28)22-13-5-2-6-14-22/h1-6,9-14,16-17,19,23H,7-8,15,18H2/t23-/m0/s1
InChIKeyNUZDHRSYTXCBFR-QHCPKHFHSA-N
MW539.58 g/mol
LogP7.66
Rot. Bonds7

About [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate

[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 22961940) has the molecular formula C29H24F3NO4S and a molecular weight of 539.58 g/mol. Its IUPAC name is [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID22961940
Molecular FormulaC29H24F3NO4S
Molecular Weight539.58 g/mol
Exact Mass539.14
IUPAC Name[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F
InChIInChI=1S/C29H24F3NO4S/c30-29(31,32)38(34,35)37-24-16-9-10-20(19-24)18-23-15-7-8-17-25(23)28-33-26(21-11-3-1-4-12-21)27(36-28)22-13-5-2-6-14-22/h1-6,9-14,16-17,19,23H,7-8,15,18H2/t23-/m0/s1
InChIKeyNUZDHRSYTXCBFR-QHCPKHFHSA-N
XLogP7.66
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 57.66
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'}

Analyze [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate (CID 22961940) is [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F.
What is the InChIKey of [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is NUZDHRSYTXCBFR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24F3NO4S/c30-29(31,32)38(34,35)37-24-16-9-10-20(19-24)18-23-15-7-8-17-25(23)28-33-26(21-11-3-1-4-12-21)27(36-28)22-13-5-2-6-14-22/h1-6,9-14,16-17,19,23H,7-8,15,18H2/t23-/m0/s1.
What are the key properties of [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 539.58 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22961940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).