[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate

C33H40F4N2O3 — CID 70190590

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
SMILESCCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C33H40F4N2O3/c1-3-5-7-9-11-28(34)23-41-29-19-17-24(18-20-29)27-21-38-31(39-22-27)25-13-15-26(16-14-25)32(40)42-30(33(35,36)37)12-10-8-6-4-2/h13-22,28,30H,3-12,23H2,1-2H3/t28?,30-/m1/s1
InChIKeyTUJULOSQAFXQDW-FUJFQHJFSA-N
MW588.69 g/mol
LogP9.56
Rot. Bonds17

About [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate

[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate (PubChem CID 70190590) has the molecular formula C33H40F4N2O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
PubChem CID70190590
Molecular FormulaC33H40F4N2O3
Molecular Weight588.69 g/mol
Exact Mass588.30
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
SMILESCCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C33H40F4N2O3/c1-3-5-7-9-11-28(34)23-41-29-19-17-24(18-20-29)27-21-38-31(39-22-27)25-13-15-26(16-14-25)32(40)42-30(33(35,36)37)12-10-8-6-4-2/h13-22,28,30H,3-12,23H2,1-2H3/t28?,30-/m1/s1
InChIKeyTUJULOSQAFXQDW-FUJFQHJFSA-N
XLogP9.56
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate (CID 70190590) is [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate is CCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?
The InChIKey is TUJULOSQAFXQDW-FUJFQHJFSA-N. The full InChI is InChI=1S/C33H40F4N2O3/c1-3-5-7-9-11-28(34)23-41-29-19-17-24(18-20-29)27-21-38-31(39-22-27)25-13-15-26(16-14-25)32(40)42-30(33(35,36)37)12-10-8-6-4-2/h13-22,28,30H,3-12,23H2,1-2H3/t28?,30-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?
[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate has a molecular weight of 588.69 g/mol, XLogP of 9.56, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 70190590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).