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

C17H22F3NO3 — CID 70751552

IUPAC[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOC[C@]1(O)CCN(C(=O)c2ccccc2C(F)(F)F)CC1(C)C
InChIInChI=1S/C17H22F3NO3/c1-15(2)10-21(9-8-16(15,23)11-24-3)14(22)12-6-4-5-7-13(12)17(18,19)20/h4-7,23H,8-11H2,1-3H3/t16-/m1/s1
InChIKeyCOASEPAWFAQGHM-MRXNPFEDSA-N
MW345.36 g/mol
LogP2.95
Rot. Bonds3

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

[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 70751552) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID70751552
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOC[C@]1(O)CCN(C(=O)c2ccccc2C(F)(F)F)CC1(C)C
InChIInChI=1S/C17H22F3NO3/c1-15(2)10-21(9-8-16(15,23)11-24-3)14(22)12-6-4-5-7-13(12)17(18,19)20/h4-7,23H,8-11H2,1-3H3/t16-/m1/s1
InChIKeyCOASEPAWFAQGHM-MRXNPFEDSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

N-[(Oxolan-3-YL)methyl]-N-propyl-2-(trifluoromethyl)benzamide
CID 91915487
Ethyl 3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49786784
(3'R*,4'R*)-1'-[2-(trifluoromethyl)benzoyl]-1,4'-bipiperidine-3',4-diol
CID 26328748
4-(2-Methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine
CID 53150845
N-(2-hydroxy-3-methoxy-2-methylpropyl)-2-(trifluoromethyl)benzamide
CID 56724214
N-[(4-hydroxyoxan-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 56765188
[4-(3-Ethoxy-2-hydroxypropyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 56803160
[4-(2-Ethoxyethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 60776153
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
(3R*,4R*)-4-ethyl-1-[(3'-fluorobiphenyl-4-yl)carbonyl]piperidine-3,4-diol
CID 70726268
{(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70729877
1-(2-{[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]carbonyl}phenyl)ethanone
CID 70779541

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 70751552) is [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COC[C@]1(O)CCN(C(=O)c2ccccc2C(F)(F)F)CC1(C)C.
What is the InChIKey of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is COASEPAWFAQGHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-15(2)10-21(9-8-16(15,23)11-24-3)14(22)12-6-4-5-7-13(12)17(18,19)20/h4-7,23H,8-11H2,1-3H3/t16-/m1/s1.
What are the key properties of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 345.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70751552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).