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

C23H27F3N2O3 — CID 177290468

IUPAC1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILES[2H]C([2H])([2H])N(CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(OC)c1)C([2H])([2H])[2H]
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/i1D3,2D3
InChIKeyAYIFYIHXAMCCQF-WFGJKAKNSA-N
MW442.51 g/mol
LogP2.95
Rot. Bonds8

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

1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 177290468) has the molecular formula C23H27F3N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
PubChem CID177290468
Molecular FormulaC23H27F3N2O3
Molecular Weight442.51 g/mol
Exact Mass442.24
IUPAC Name1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILES[2H]C([2H])([2H])N(CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(OC)c1)C([2H])([2H])[2H]
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/i1D3,2D3
InChIKeyAYIFYIHXAMCCQF-WFGJKAKNSA-N
XLogP2.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
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

1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177307664
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide
CID 156703404
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 167321837
3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
CID 175354806
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 171355912
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (CID 177290468) is 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is [2H]C([2H])([2H])N(CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(OC)c1)C([2H])([2H])[2H].
What is the InChIKey of 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The InChIKey is AYIFYIHXAMCCQF-WFGJKAKNSA-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/i1D3,2D3.
What are the key properties of 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 442.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 177290468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).