(3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C19H13F4NO2S — CID 149380733

IUPAC(3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1F)c1cccs1
InChIInChI=1S/C19H13F4NO2S/c20-15-3-1-9-24-18(15)14(11-16(25)17-4-2-10-27-17)12-5-7-13(8-6-12)26-19(21,22)23/h1-10,14H,11H2/t14-/m0/s1
InChIKeyYLPFQZYINKPDDS-AWEZNQCLSA-N
MW395.38 g/mol
LogP5.59
Rot. Bonds6

About (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one

(3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 149380733) has the molecular formula C19H13F4NO2S and a molecular weight of 395.38 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID149380733
Molecular FormulaC19H13F4NO2S
Molecular Weight395.38 g/mol
Exact Mass395.06
IUPAC Name(3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1F)c1cccs1
InChIInChI=1S/C19H13F4NO2S/c20-15-3-1-9-24-18(15)14(11-16(25)17-4-2-10-27-17)12-5-7-13(8-6-12)26-19(21,22)23/h1-10,14H,11H2/t14-/m0/s1
InChIKeyYLPFQZYINKPDDS-AWEZNQCLSA-N
XLogP5.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid
CID 148594990
methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate
CID 162112611
5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 162131313
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
thiophen-2-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116628410
1-ethyl-5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]pyridin-2-one
CID 158634639
7-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1H-quinolin-4-one
CID 157063350
5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1-(2-hydroxy-2-methylpropyl)pyridin-2-one
CID 152812232
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
CID 162088166
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
CID 149138242
thiophen-2-yl-[4-(trifluoromethoxy)phenyl]methanol
CID 63893402
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 90217174

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 149380733) is (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1F)c1cccs1.
What is the InChIKey of (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is YLPFQZYINKPDDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13F4NO2S/c20-15-3-1-9-24-18(15)14(11-16(25)17-4-2-10-27-17)12-5-7-13(8-6-12)26-19(21,22)23/h1-10,14H,11H2/t14-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
(3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 395.38 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 149380733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).