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

C21H18F3NO2S — CID 58255283

IUPAC(4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one
SMILESCOc1ccc([C@H](CC(=O)Cc2ccc(-c3ccsc3)cc2)C(F)(F)F)nc1
InChIInChI=1S/C21H18F3NO2S/c1-27-18-6-7-20(25-12-18)19(21(22,23)24)11-17(26)10-14-2-4-15(5-3-14)16-8-9-28-13-16/h2-9,12-13,19H,10-11H2,1H3/t19-/m0/s1
InChIKeyDKFNCOFMRHIUQK-IBGZPJMESA-N
MW405.44 g/mol
LogP5.67
Rot. Bonds7

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

(4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one (PubChem CID 58255283) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one.

Molecular Properties

Compound Name(4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one
PubChem CID58255283
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name(4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one
SMILESCOc1ccc([C@H](CC(=O)Cc2ccc(-c3ccsc3)cc2)C(F)(F)F)nc1
InChIInChI=1S/C21H18F3NO2S/c1-27-18-6-7-20(25-12-18)19(21(22,23)24)11-17(26)10-14-2-4-15(5-3-14)16-8-9-28-13-16/h2-9,12-13,19H,10-11H2,1H3/t19-/m0/s1
InChIKeyDKFNCOFMRHIUQK-IBGZPJMESA-N
XLogP5.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one with MolForge

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Related Compounds

(+)-(R)-2-(3-(1-(3-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884120
2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]pyridine
CID 162658063
N-(2-Methoxyphenyl)-2-(thiophen-3-YL)pyridine-4-carboxamide
CID 53119771
2-[4-(3-thienyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-(5-methoxypyridin-2-yl)ethyl]acetamide
CID 57948492
(4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one
CID 58255193
(4S)-1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-4-(5-methoxy-2-pyridinyl)pentan-2-one
CID 58255200
(4S)-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255202
(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255207
(4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255209
(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255212
(4S)-5,5,5-trifluoro-4-(5-hydroxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one
CID 58255221
(4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255223

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
The IUPAC name of (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one (CID 58255283) is (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one.
What is the SMILES notation for (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
The canonical SMILES for (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one is COc1ccc([C@H](CC(=O)Cc2ccc(-c3ccsc3)cc2)C(F)(F)F)nc1.
What is the InChIKey of (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
The InChIKey is DKFNCOFMRHIUQK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F3NO2S/c1-27-18-6-7-20(25-12-18)19(21(22,23)24)11-17(26)10-14-2-4-15(5-3-14)16-8-9-28-13-16/h2-9,12-13,19H,10-11H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one?
(4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one has a molecular weight of 405.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5,5-trifluoro-4-(5-methoxy-2-pyridinyl)-1-(4-thiophen-3-ylphenyl)pentan-2-one is sourced from PubChem (CID 58255283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).