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

C29H31F3N2O3 — CID 177307664

IUPAC1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILESCN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H31F3N2O3/c1-33(2)17-23-18-34(28(35)14-21-13-26(31)27(32)16-25(21)30)12-11-29(23,36)22-9-6-10-24(15-22)37-19-20-7-4-3-5-8-20/h3-10,13,15-16,23,36H,11-12,14,17-19H2,1-2H3
InChIKeyNZUHPMYBZFHZCJ-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.52
Rot. Bonds8

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

1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 177307664) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
PubChem CID177307664
Molecular FormulaC29H31F3N2O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILESCN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H31F3N2O3/c1-33(2)17-23-18-34(28(35)14-21-13-26(31)27(32)16-25(21)30)12-11-29(23,36)22-9-6-10-24(15-22)37-19-20-7-4-3-5-8-20/h3-10,13,15-16,23,36H,11-12,14,17-19H2,1-2H3
InChIKeyNZUHPMYBZFHZCJ-UHFFFAOYSA-N
XLogP4.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.52
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-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
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
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
(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
CID 15050161
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol
CID 18935039
[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium bromide
CID 171797953
[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium
CID 171797954

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (CID 177307664) is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is CN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The InChIKey is NZUHPMYBZFHZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-33(2)17-23-18-34(28(35)14-21-13-26(31)27(32)16-25(21)30)12-11-29(23,36)22-9-6-10-24(15-22)37-19-20-7-4-3-5-8-20/h3-10,13,15-16,23,36H,11-12,14,17-19H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 512.57 g/mol, XLogP of 4.52, 8 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-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 177307664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).