(3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one

C26H22F4N2O2 — CID 158003854

IUPAC(3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(-c3cccnc3F)cc2)C1=O
InChIInChI=1S/C26H22F4N2O2/c27-24-23(4-1-13-31-24)18-7-11-21(12-8-18)32-14-2-3-19(25(32)34)16-22(33)15-17-5-9-20(10-6-17)26(28,29)30/h1,4-13,19H,2-3,14-16H2/t19-/m0/s1
InChIKeyFEAYKWUIJZNFGJ-IBGZPJMESA-N
MW470.47 g/mol
LogP5.85
Rot. Bonds6

About (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one

(3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one (PubChem CID 158003854) has the molecular formula C26H22F4N2O2 and a molecular weight of 470.47 g/mol. Its IUPAC name is (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
PubChem CID158003854
Molecular FormulaC26H22F4N2O2
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name(3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(-c3cccnc3F)cc2)C1=O
InChIInChI=1S/C26H22F4N2O2/c27-24-23(4-1-13-31-24)18-7-11-21(12-8-18)32-14-2-3-19(25(32)34)16-22(33)15-17-5-9-20(10-6-17)26(28,29)30/h1,4-13,19H,2-3,14-16H2/t19-/m0/s1
InChIKeyFEAYKWUIJZNFGJ-IBGZPJMESA-N
XLogP5.85
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one with MolForge

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Related Compounds

2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide
CID 57519544
(S)-2-(4-Chlorophenyl)-2-Pyridin-3-Yl-1-[4-[4-(Trifluoromethyl)phenyl]piperazin-1-Yl]ethanone
CID 71720882
Ro 23-7637
CID 129491
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 42639933
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-3-ylmethyl]benzamide
CID 57392493
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
CID 57394195
[4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 76324760
4-fluoro-N-[(1R)-2,2,2-trifluoro-1-[4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]ethyl]benzamide
CID 145977793
3-(2-Fluorophenyl)-1-phenyl-5-pyridin-2-ylpyridin-2-one
CID 9902603
(1-Diphenylacetyl-piperidin-4-yl)-pyridin-3-yl-acetonitrile
CID 10408388
4-(3-(2-fluorophenyl)propanamido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16067972

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The IUPAC name of (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one (CID 158003854) is (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one is O=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(-c3cccnc3F)cc2)C1=O.
What is the InChIKey of (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The InChIKey is FEAYKWUIJZNFGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22F4N2O2/c27-24-23(4-1-13-31-24)18-7-11-21(12-8-18)32-14-2-3-19(25(32)34)16-22(33)15-17-5-9-20(10-6-17)26(28,29)30/h1,4-13,19H,2-3,14-16H2/t19-/m0/s1.
What are the key properties of (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
(3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one has a molecular weight of 470.47 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one is sourced from PubChem (CID 158003854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).