(3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one

C22H18F3NO2 — CID 139186808

IUPAC(3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one
SMILESCOc1ccccc1C(=O)C[C@@H](c1ccccc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C22H18F3NO2/c1-28-21-12-5-4-10-17(21)20(27)14-18(22(23,24)25)15-8-2-3-9-16(15)19-11-6-7-13-26-19/h2-13,18H,14H2,1H3/t18-/m0/s1
InChIKeyBWSVUJVZAWCCKK-SFHVURJKSA-N
MW385.39 g/mol
LogP5.68
Rot. Bonds6

About (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one

(3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one (PubChem CID 139186808) has the molecular formula C22H18F3NO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one
PubChem CID139186808
Molecular FormulaC22H18F3NO2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name(3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one
SMILESCOc1ccccc1C(=O)C[C@@H](c1ccccc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C22H18F3NO2/c1-28-21-12-5-4-10-17(21)20(27)14-18(22(23,24)25)15-8-2-3-9-16(15)19-11-6-7-13-26-19/h2-13,18H,14H2,1H3/t18-/m0/s1
InChIKeyBWSVUJVZAWCCKK-SFHVURJKSA-N
XLogP5.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piclozotan
CID 9801640
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CID 118911741
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(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
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(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
CID 6116651
(3E)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
CID 44266353
(2E)-5-Methoxy-2-(pyridin-2-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11d)
CID 122172777
2-Pyridin-3-ylchromen-4-one
CID 241786
(3E)-3-(pyridin-2-ylmethylidene)chromen-4-one
CID 1551716
(2Z)-6-methoxy-2-(pyridin-2-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one
CID 5803693

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one (CID 139186808) is (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one is COc1ccccc1C(=O)C[C@@H](c1ccccc1-c1ccccn1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one?
The InChIKey is BWSVUJVZAWCCKK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F3NO2/c1-28-21-12-5-4-10-17(21)20(27)14-18(22(23,24)25)15-8-2-3-9-16(15)19-11-6-7-13-26-19/h2-13,18H,14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one?
(3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one has a molecular weight of 385.39 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one is sourced from PubChem (CID 139186808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).