[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone

C20H21F2NO2 — CID 6542937

IUPAC[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
SMILESCCN1CC[C@@](O)(c2ccc(F)cc2)[C@@H](C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H21F2NO2/c1-2-23-12-11-20(25,15-5-9-17(22)10-6-15)18(13-23)19(24)14-3-7-16(21)8-4-14/h3-10,18,25H,2,11-13H2,1H3/t18-,20-/m1/s1
InChIKeyBYIGBTSEDRHFEO-UYAOXDASSA-N
MW345.39 g/mol
LogP3.38
Rot. Bonds4

About [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone

[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone (PubChem CID 6542937) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
PubChem CID6542937
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
SMILESCCN1CC[C@@](O)(c2ccc(F)cc2)[C@@H](C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H21F2NO2/c1-2-23-12-11-20(25,15-5-9-17(22)10-6-15)18(13-23)19(24)14-3-7-16(21)8-4-14/h3-10,18,25H,2,11-13H2,1H3/t18-,20-/m1/s1
InChIKeyBYIGBTSEDRHFEO-UYAOXDASSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 22860804
(4-fluorophenyl)-[(3R,4R)-4-(4-fluorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 7298621
[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 11191105
[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride
CID 171348492
(4-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 6548754
ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate
CID 71216496
3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile
CID 23770567
N-[(3S)-1-ethylpiperidin-3-yl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 95161026
1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
CID 67739787
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
N,N-diethyl-3-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 110394813
1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid
CID 90910968

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone (CID 6542937) is [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone is CCN1CC[C@@](O)(c2ccc(F)cc2)[C@@H](C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is BYIGBTSEDRHFEO-UYAOXDASSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-2-23-12-11-20(25,15-5-9-17(22)10-6-15)18(13-23)19(24)14-3-7-16(21)8-4-14/h3-10,18,25H,2,11-13H2,1H3/t18-,20-/m1/s1.
What are the key properties of [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone?
[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 345.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 6542937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).