(4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one

C20H16F3NO2S — CID 58255221

IUPAC(4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one
SMILESO=C(Cc1ccc(-c2ccsc2)cc1)C[C@@H](c1ccc(O)cn1)C(F)(F)F
InChIInChI=1S/C20H16F3NO2S/c21-20(22,23)18(19-6-5-16(25)11-24-19)10-17(26)9-13-1-3-14(4-2-13)15-7-8-27-12-15/h1-8,11-12,18,25H,9-10H2/t18-/m0/s1
InChIKeyLHCQFSPPGCJZDF-SFHVURJKSA-N
MW391.41 g/mol
LogP5.36
Rot. Bonds6

About (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one

(4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one (PubChem CID 58255221) has the molecular formula C20H16F3NO2S and a molecular weight of 391.41 g/mol. Its IUPAC name is (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one.

Molecular Properties

Compound Name(4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one
PubChem CID58255221
Molecular FormulaC20H16F3NO2S
Molecular Weight391.41 g/mol
Exact Mass391.09
IUPAC Name(4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one
SMILESO=C(Cc1ccc(-c2ccsc2)cc1)C[C@@H](c1ccc(O)cn1)C(F)(F)F
InChIInChI=1S/C20H16F3NO2S/c21-20(22,23)18(19-6-5-16(25)11-24-19)10-17(26)9-13-1-3-14(4-2-13)15-7-8-27-12-15/h1-8,11-12,18,25H,9-10H2/t18-/m0/s1
InChIKeyLHCQFSPPGCJZDF-SFHVURJKSA-N
XLogP5.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
The IUPAC name of (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one (CID 58255221) is (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one.
What is the SMILES notation for (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
The canonical SMILES for (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one is O=C(Cc1ccc(-c2ccsc2)cc1)C[C@@H](c1ccc(O)cn1)C(F)(F)F.
What is the InChIKey of (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
The InChIKey is LHCQFSPPGCJZDF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16F3NO2S/c21-20(22,23)18(19-6-5-16(25)11-24-19)10-17(26)9-13-1-3-14(4-2-13)15-7-8-27-12-15/h1-8,11-12,18,25H,9-10H2/t18-/m0/s1.
What are the key properties of (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
(4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one has a molecular weight of 391.41 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one is sourced from PubChem (CID 58255221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).