(3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C21H16F4N2O2 — CID 147028485

IUPAC(3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2F)cn1
InChIInChI=1S/C21H16F4N2O2/c1-29-19-9-6-14(12-27-19)18(28)11-16(20-17(22)3-2-10-26-20)13-4-7-15(8-5-13)21(23,24)25/h2-10,12,16H,11H2,1H3/t16-/m0/s1
InChIKeyAXCUCPGSWNDUFJ-INIZCTEOSA-N
MW404.36 g/mol
LogP5.05
Rot. Bonds6

About (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

(3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 147028485) has the molecular formula C21H16F4N2O2 and a molecular weight of 404.36 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID147028485
Molecular FormulaC21H16F4N2O2
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name(3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2F)cn1
InChIInChI=1S/C21H16F4N2O2/c1-29-19-9-6-14(12-27-19)18(28)11-16(20-17(22)3-2-10-26-20)13-4-7-15(8-5-13)21(23,24)25/h2-10,12,16H,11H2,1H3/t16-/m0/s1
InChIKeyAXCUCPGSWNDUFJ-INIZCTEOSA-N
XLogP5.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

Aminopyridine N-oxide, 55
CID 24744181
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
5,7-difluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616120
6,7-difluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616993
7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67617142
6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]pyridine-3-carboxamide
CID 71502545
Bcr-abl1-IN-1
CID 72201584
N-[(1R)-1-[4-[3-(difluoromethyl)-2-methoxypyridin-4-yl]cyclohexyl]propyl]-6-methoxypyridine-3-carboxamide
CID 142471211
(4-Methoxyphenyl)-3-pyridinylmethanone
CID 32108
1-(4-Methoxyphenyl)-2-(pyridin-2-yl)ethanone
CID 238350
1-[1-(4-Methoxyphenyl)-1-oxopropan-2-yl]-2-(pyridin-2-yl)pyridinium
CID 4996516

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 147028485) is (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is COc1ccc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2F)cn1.
What is the InChIKey of (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is AXCUCPGSWNDUFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16F4N2O2/c1-29-19-9-6-14(12-27-19)18(28)11-16(20-17(22)3-2-10-26-20)13-4-7-15(8-5-13)21(23,24)25/h2-10,12,16H,11H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
(3S)-3-(3-fluoro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 404.36 g/mol, XLogP of 5.05, 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-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 147028485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).