1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone

C23H27F3N2O3 — CID 163440755

IUPAC1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)CC2CN(C)C)c1
InChIInChI=1S/C23H27F3N2O3/c1-27(2)13-17-14-28(22(29)10-15-9-20(25)21(26)12-19(15)24)8-7-23(17,30)16-5-4-6-18(11-16)31-3/h4-6,9,11-12,17,30H,7-8,10,13-14H2,1-3H3
InChIKeyAYIFYIHXAMCCQF-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.95
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone

1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 163440755) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
PubChem CID163440755
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)CC2CN(C)C)c1
InChIInChI=1S/C23H27F3N2O3/c1-27(2)13-17-14-28(22(29)10-15-9-20(25)21(26)12-19(15)24)8-7-23(17,30)16-5-4-6-18(11-16)31-3/h4-6,9,11-12,17,30H,7-8,10,13-14H2,1-3H3
InChIKeyAYIFYIHXAMCCQF-UHFFFAOYSA-N
XLogP2.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(3-methoxy-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 11798126
2-(3-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401820
1-(3-Methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741874
2-(3-Methoxy-phenyl)-1-{4-[2-(3-methoxy-phenyl)-ethyl]-piperazin-1-yl}-ethanone
CID 44364199
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-2-(3-methoxy-phenyl)-N-methyl-acetamide
CID 44392203
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
CID 46203843
4-(2-Hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one
CID 3025634
4-(2,5-Dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one--hydrogen chloride (1/1)
CID 3025635
(2,6-Difluoro-phenyl)-[4-hydroxy-4-(4-methoxy-phenyl)-piperidin-1-yl]-methanone
CID 655947
Cyclopropyl-[4-hydroxy-4-(3-methoxy-phenyl)-piperidin-1-yl]-methanone
CID 649029
Cyclobutyl-[4-hydroxy-4-(3-methoxy-phenyl)-piperidin-1-yl]-methanone
CID 653764
1-[4-Hydroxy-4-(3-methoxy-phenyl)-piperidin-1-yl]-2-methyl-propan-1-one
CID 1446471

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (CID 163440755) is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is COc1cccc(C2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)CC2CN(C)C)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The InChIKey is AYIFYIHXAMCCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-27(2)13-17-14-28(22(29)10-15-9-20(25)21(26)12-19(15)24)8-7-23(17,30)16-5-4-6-18(11-16)31-3/h4-6,9,11-12,17,30H,7-8,10,13-14H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 436.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 163440755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).