[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C16H19F4NO3 — CID 70771171

IUPAC[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)CC[C@]1(C)O
InChIInChI=1S/C16H19F4NO3/c1-10-9-21(8-7-15(10,2)23)13(22)11-5-3-4-6-12(11)24-16(19,20)14(17)18/h3-6,10,14,23H,7-9H2,1-2H3/t10-,15+/m1/s1
InChIKeySWMGEBMQCFWGJB-BMIGLBTASA-N
MW349.32 g/mol
LogP3.16
Rot. Bonds4

About [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 70771171) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID70771171
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)CC[C@]1(C)O
InChIInChI=1S/C16H19F4NO3/c1-10-9-21(8-7-15(10,2)23)13(22)11-5-3-4-6-12(11)24-16(19,20)14(17)18/h3-6,10,14,23H,7-9H2,1-2H3/t10-,15+/m1/s1
InChIKeySWMGEBMQCFWGJB-BMIGLBTASA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599536
(9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95135194
(3aR,6aR)-5-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139598532
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 115269834
[1-(difluoromethyl)pyrazol-3-yl]-(4-hydroxy-3,4-dimethylpiperidin-1-yl)methanone
CID 78086744
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 72877584
(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 133119992
[3-[(6,7-difluoroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 74829936
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 70748471

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 70771171) is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is C[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)CC[C@]1(C)O.
What is the InChIKey of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is SWMGEBMQCFWGJB-BMIGLBTASA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-10-9-21(8-7-15(10,2)23)13(22)11-5-3-4-6-12(11)24-16(19,20)14(17)18/h3-6,10,14,23H,7-9H2,1-2H3/t10-,15+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 349.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 70771171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).