[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C40H51F3N2O4 — CID 54451018

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O[C@H](CCCCCC)C(F)(F)F)C4)cc2)nc1
InChIInChI=1S/C40H51F3N2O4/c1-3-5-7-9-10-11-12-13-15-29-27-44-37(45-28-29)30-17-19-31(20-18-30)38(46)48-35-24-23-32-25-34(22-21-33(32)26-35)39(47)49-36(40(41,42)43)16-14-8-6-4-2/h17-20,23-24,26-28,34,36H,3-16,21-22,25H2,1-2H3/t34?,36-/m1/s1
InChIKeyWUZCRWRZWMXNCX-RFSJIHGVSA-N
MW680.85 g/mol
LogP10.60
Rot. Bonds19

About [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 54451018) has the molecular formula C40H51F3N2O4 and a molecular weight of 680.85 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID54451018
Molecular FormulaC40H51F3N2O4
Molecular Weight680.85 g/mol
Exact Mass680.38
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O[C@H](CCCCCC)C(F)(F)F)C4)cc2)nc1
InChIInChI=1S/C40H51F3N2O4/c1-3-5-7-9-10-11-12-13-15-29-27-44-37(45-28-29)30-17-19-31(20-18-30)38(46)48-35-24-23-32-25-34(22-21-33(32)26-35)39(47)49-36(40(41,42)43)16-14-8-6-4-2/h17-20,23-24,26-28,34,36H,3-16,21-22,25H2,1-2H3/t34?,36-/m1/s1
InChIKeyWUZCRWRZWMXNCX-RFSJIHGVSA-N
XLogP10.60
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 54451018) is [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O[C@H](CCCCCC)C(F)(F)F)C4)cc2)nc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is WUZCRWRZWMXNCX-RFSJIHGVSA-N. The full InChI is InChI=1S/C40H51F3N2O4/c1-3-5-7-9-10-11-12-13-15-29-27-44-37(45-28-29)30-17-19-31(20-18-30)38(46)48-35-24-23-32-25-34(22-21-33(32)26-35)39(47)49-36(40(41,42)43)16-14-8-6-4-2/h17-20,23-24,26-28,34,36H,3-16,21-22,25H2,1-2H3/t34?,36-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 680.85 g/mol, XLogP of 10.60, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 54451018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).