(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C21H24F3NO3 — CID 58255212

IUPAC(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESCC(CO)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H24F3NO3/c1-14(20-8-7-19(11-25-20)28-13-21(22,23)24)9-18(27)10-16-3-5-17(6-4-16)15(2)12-26/h3-8,11,14-15,26H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyHPTBKOFKNHXQPH-MLCCFXAWSA-N
MW395.42 g/mol
LogP4.42
Rot. Bonds9

About (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255212) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255212
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESCC(CO)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H24F3NO3/c1-14(20-8-7-19(11-25-20)28-13-21(22,23)24)9-18(27)10-16-3-5-17(6-4-16)15(2)12-26/h3-8,11,14-15,26H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyHPTBKOFKNHXQPH-MLCCFXAWSA-N
XLogP4.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255212) is (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is CC(CO)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.
What is the InChIKey of (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is HPTBKOFKNHXQPH-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-14(20-8-7-19(11-25-20)28-13-21(22,23)24)9-18(27)10-16-3-5-17(6-4-16)15(2)12-26/h3-8,11,14-15,26H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 395.42 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).