[(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

C18H22F3NO4 — CID 174163846

IUPAC[(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@H](C)[C@@H]1C
InChIInChI=1S/C18H22F3NO4/c1-10-11(2)15(25-13(4)23)16(24-12(10)3)26-17(18(19,20)21)22-14-8-6-5-7-9-14/h5-12,15-16H,1-4H3/b22-17+/t10-,11+,12?,15?,16?/m1/s1
InChIKeyRQSIOTDEACDPRN-FCSYOHLZSA-N
MW373.37 g/mol
LogP4.24
Rot. Bonds3

About [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

[(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 174163846) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
PubChem CID174163846
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name[(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@H](C)[C@@H]1C
InChIInChI=1S/C18H22F3NO4/c1-10-11(2)15(25-13(4)23)16(24-12(10)3)26-17(18(19,20)21)22-14-8-6-5-7-9-14/h5-12,15-16H,1-4H3/b22-17+/t10-,11+,12?,15?,16?/m1/s1
InChIKeyRQSIOTDEACDPRN-FCSYOHLZSA-N
XLogP4.24
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate 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 [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The IUPAC name of [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 174163846) is [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is CC(=O)OC1C(O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@H](C)[C@@H]1C.
What is the InChIKey of [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The InChIKey is RQSIOTDEACDPRN-FCSYOHLZSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-10-11(2)15(25-13(4)23)16(24-12(10)3)26-17(18(19,20)21)22-14-8-6-5-7-9-14/h5-12,15-16H,1-4H3/b22-17+/t10-,11+,12?,15?,16?/m1/s1.
What are the key properties of [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
[(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 373.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4,5,6-trimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 174163846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).