[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate

C32H36F4N2O5 — CID 67892780

IUPAC[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(F)c3)cc2)nc1
InChIInChI=1S/C32H36F4N2O5/c1-3-5-7-8-9-10-18-41-25-20-37-29(38-21-25)22-12-14-23(15-13-22)30(39)42-24-16-17-26(27(33)19-24)31(40)43-28(11-6-4-2)32(34,35)36/h12-17,19-21,28H,3-11,18H2,1-2H3/t28-/m0/s1
InChIKeyRKVNYPZMCAZPBI-NDEPHWFRSA-N
MW604.64 g/mol
LogP8.52
Rot. Bonds16

About [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate

[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate (PubChem CID 67892780) has the molecular formula C32H36F4N2O5 and a molecular weight of 604.64 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
PubChem CID67892780
Molecular FormulaC32H36F4N2O5
Molecular Weight604.64 g/mol
Exact Mass604.26
IUPAC Name[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(F)c3)cc2)nc1
InChIInChI=1S/C32H36F4N2O5/c1-3-5-7-8-9-10-18-41-25-20-37-29(38-21-25)22-12-14-23(15-13-22)30(39)42-24-16-17-26(27(33)19-24)31(40)43-28(11-6-4-2)32(34,35)36/h12-17,19-21,28H,3-11,18H2,1-2H3/t28-/m0/s1
InChIKeyRKVNYPZMCAZPBI-NDEPHWFRSA-N
XLogP8.52
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
[(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 139608316
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?
The IUPAC name of [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate (CID 67892780) is [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate is CCCCCCCCOc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(F)c3)cc2)nc1.
What is the InChIKey of [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?
The InChIKey is RKVNYPZMCAZPBI-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36F4N2O5/c1-3-5-7-8-9-10-18-41-25-20-37-29(38-21-25)22-12-14-23(15-13-22)30(39)42-24-16-17-26(27(33)19-24)31(40)43-28(11-6-4-2)32(34,35)36/h12-17,19-21,28H,3-11,18H2,1-2H3/t28-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate has a molecular weight of 604.64 g/mol, XLogP of 8.52, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate is sourced from PubChem (CID 67892780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).