1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one

C29H31F2NO2 — CID 140911745

IUPAC1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one
SMILESCc1cccc(-c2ccccc2)c1OC(C)C(=O)N1CCC(CCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C29H31F2NO2/c1-20-7-6-10-27(24-8-4-3-5-9-24)28(20)34-21(2)29(33)32-15-13-22(14-16-32)11-12-23-17-25(30)19-26(31)18-23/h3-10,17-19,21-22H,11-16H2,1-2H3
InChIKeyGPXQOTNNQFJCNQ-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.58
Rot. Bonds7

About 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one

1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one (PubChem CID 140911745) has the molecular formula C29H31F2NO2 and a molecular weight of 463.57 g/mol. Its IUPAC name is 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one
PubChem CID140911745
Molecular FormulaC29H31F2NO2
Molecular Weight463.57 g/mol
Exact Mass463.23
IUPAC Name1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one
SMILESCc1cccc(-c2ccccc2)c1OC(C)C(=O)N1CCC(CCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C29H31F2NO2/c1-20-7-6-10-27(24-8-4-3-5-9-24)28(20)34-21(2)29(33)32-15-13-22(14-16-32)11-12-23-17-25(30)19-26(31)18-23/h3-10,17-19,21-22H,11-16H2,1-2H3
InChIKeyGPXQOTNNQFJCNQ-UHFFFAOYSA-N
XLogP6.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one with MolForge

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Related Compounds

1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one
CID 140911917
1-[2-(2,6-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793718
(2R)-2-amino-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119276186
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 47039161
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911747
1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911765
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
1-(4-aminopiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119376748
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one (CID 140911745) is 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one is Cc1cccc(-c2ccccc2)c1OC(C)C(=O)N1CCC(CCc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one?
The InChIKey is GPXQOTNNQFJCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO2/c1-20-7-6-10-27(24-8-4-3-5-9-24)28(20)34-21(2)29(33)32-15-13-22(14-16-32)11-12-23-17-25(30)19-26(31)18-23/h3-10,17-19,21-22H,11-16H2,1-2H3.
What are the key properties of 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one?
1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one has a molecular weight of 463.57 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one is sourced from PubChem (CID 140911745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).