2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone

C28H29ClFNO3 — CID 155686184

IUPAC2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H29ClFNO3/c1-19-13-24(34-18-28(33)31-11-3-2-4-12-31)17-26(29)25(19)16-21-7-10-27(32)22(15-21)14-20-5-8-23(30)9-6-20/h5-10,13,15,17,32H,2-4,11-12,14,16,18H2,1H3
InChIKeyXKJWCUNUPGPYAT-UHFFFAOYSA-N
MW482.00 g/mol
LogP6.07
Rot. Bonds7

About 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone

2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone (PubChem CID 155686184) has the molecular formula C28H29ClFNO3 and a molecular weight of 482.00 g/mol. Its IUPAC name is 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone
PubChem CID155686184
Molecular FormulaC28H29ClFNO3
Molecular Weight482.00 g/mol
Exact Mass481.18
IUPAC Name2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H29ClFNO3/c1-19-13-24(34-18-28(33)31-11-3-2-4-12-31)17-26(29)25(19)16-21-7-10-27(32)22(15-21)14-20-5-8-23(30)9-6-20/h5-10,13,15,17,32H,2-4,11-12,14,16,18H2,1H3
InChIKeyXKJWCUNUPGPYAT-UHFFFAOYSA-N
XLogP6.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[(2R)-2-[5-(2-chloro-4-fluorophenyl)naphthalen-2-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 172451548
1-[2-[(2-Chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 132468148
2-[2-(4-Fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 140911685
2-[2-(4-Fluorophenyl)phenoxy]-1-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 140911854
2-[2-(4-Fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 146199233
2-[2-(4-Fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
CID 148357587
1-(2-chloro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 153638999
1-(2-chloro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 153639014
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686146
1-(Azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
CID 155686156
2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 155686158
1-(Azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone
CID 155686181

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone (CID 155686184) is 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone is Cc1cc(OCC(=O)N2CCCCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone?
The InChIKey is XKJWCUNUPGPYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO3/c1-19-13-24(34-18-28(33)31-11-3-2-4-12-31)17-26(29)25(19)16-21-7-10-27(32)22(15-21)14-20-5-8-23(30)9-6-20/h5-10,13,15,17,32H,2-4,11-12,14,16,18H2,1H3.
What are the key properties of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone?
2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone has a molecular weight of 482.00 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 155686184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).