(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone

C22H23F3N2O2 — CID 57445749

IUPAC(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)16-10-11-18(26-14-16)20(28)27-13-12-21(29,15-6-2-1-3-7-15)17-8-4-5-9-19(17)27/h1-3,6-7,10-11,14,17,19,29H,4-5,8-9,12-13H2
InChIKeyZVHQCZDNIWPJMZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.39
Rot. Bonds2

About (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone

(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 57445749) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID57445749
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)16-10-11-18(26-14-16)20(28)27-13-12-21(29,15-6-2-1-3-7-15)17-8-4-5-9-19(17)27/h1-3,6-7,10-11,14,17,19,29H,4-5,8-9,12-13H2
InChIKeyZVHQCZDNIWPJMZ-UHFFFAOYSA-N
XLogP4.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 133125106
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone
CID 140549069
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 54580229
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133138540
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 57445793
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 59285681
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 59285544
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
CID 140548878
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
CID 59285619

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 57445749) is (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)cn1)N1CCC(O)(c2ccccc2)C2CCCCC21.
What is the InChIKey of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is ZVHQCZDNIWPJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)16-10-11-18(26-14-16)20(28)27-13-12-21(29,15-6-2-1-3-7-15)17-8-4-5-9-19(17)27/h1-3,6-7,10-11,14,17,19,29H,4-5,8-9,12-13H2.
What are the key properties of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 404.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 57445749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).