(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one

C23H28F3NO3 — CID 58255327

IUPAC(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)C[C@H](CCO)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C23H28F3NO3/c1-22(2,3)18-6-4-16(5-7-18)12-19(29)13-17(10-11-28)21-9-8-20(14-27-21)30-15-23(24,25)26/h4-9,14,17,28H,10-13,15H2,1-3H3/t17-/m0/s1
InChIKeyPUCOAWABPQCUFV-KRWDZBQOSA-N
MW423.48 g/mol
LogP4.99
Rot. Bonds9

About (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one

(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (PubChem CID 58255327) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.

Molecular Properties

Compound Name(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
PubChem CID58255327
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)C[C@H](CCO)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C23H28F3NO3/c1-22(2,3)18-6-4-16(5-7-18)12-19(29)13-17(10-11-28)21-9-8-20(14-27-21)30-15-23(24,25)26/h4-9,14,17,28H,10-13,15H2,1-3H3/t17-/m0/s1
InChIKeyPUCOAWABPQCUFV-KRWDZBQOSA-N
XLogP4.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The IUPAC name of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (CID 58255327) is (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.
What is the SMILES notation for (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The canonical SMILES for (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is CC(C)(C)c1ccc(CC(=O)C[C@H](CCO)c2ccc(OCC(F)(F)F)cn2)cc1.
What is the InChIKey of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The InChIKey is PUCOAWABPQCUFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-22(2,3)18-6-4-16(5-7-18)12-19(29)13-17(10-11-28)21-9-8-20(14-27-21)30-15-23(24,25)26/h4-9,14,17,28H,10-13,15H2,1-3H3/t17-/m0/s1.
What are the key properties of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one has a molecular weight of 423.48 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is sourced from PubChem (CID 58255327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).