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

C22H16F6N2O2 — CID 146966416

IUPAC(3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCOc1ncccc1C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C22H16F6N2O2/c1-32-20-15(4-2-11-30-20)18(31)12-16(13-6-8-14(9-7-13)21(23,24)25)19-17(22(26,27)28)5-3-10-29-19/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyALOWJQMOMOIUDQ-INIZCTEOSA-N
MW454.37 g/mol
LogP5.93
Rot. Bonds6

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

(3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 146966416) has the molecular formula C22H16F6N2O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID146966416
Molecular FormulaC22H16F6N2O2
Molecular Weight454.37 g/mol
Exact Mass454.11
IUPAC Name(3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCOc1ncccc1C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C22H16F6N2O2/c1-32-20-15(4-2-11-30-20)18(31)12-16(13-6-8-14(9-7-13)21(23,24)25)19-17(22(26,27)28)5-3-10-29-19/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyALOWJQMOMOIUDQ-INIZCTEOSA-N
XLogP5.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]pyridine-3-carboxamide
CID 71502545
N-[(1R)-1-[4-[3-(difluoromethyl)-2-methoxypyridin-4-yl]cyclohexyl]propyl]-6-methoxypyridine-3-carboxamide
CID 142471211
(3-Methoxyphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone
CID 16190569
(2-Methoxyphenyl)[1-(3-pyridin-2-ylpropanoyl)piperidin-3-yl]methanone
CID 16191241
4-[2-(4-Fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-furan-3-yl]-pyridine
CID 44399311
8-(2-phenylpyridin-4-yl)-2-(piperidin-1-yl)-4H-chromen-4-one
CID 44562319
[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(4-methoxyphenyl)methanone
CID 70687236
[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
CID 91800794
[(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
CID 91800795
(E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)pyridin-3-yl]prop-2-en-1-one
CID 118562120
(E)-1-(2-Methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridyl]-2-propene-1-one
CID 118567560
(E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)pyridin-4-yl]prop-2-en-1-one
CID 118567561

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 146966416) is (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is COc1ncccc1C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is ALOWJQMOMOIUDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H16F6N2O2/c1-32-20-15(4-2-11-30-20)18(31)12-16(13-6-8-14(9-7-13)21(23,24)25)19-17(22(26,27)28)5-3-10-29-19/h2-11,16H,12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 454.37 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 146966416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).