methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate

C32H37F2NO7S2 — CID 91570403

IUPACmethyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)CCC2CCN(CCC(c3ccc(S(C)(=O)=O)cc3)c3cc(F)cc(F)c3)CC2)cc1
InChIInChI=1S/C32H37F2NO7S2/c1-41-32(36)22-42-28-5-9-30(10-6-28)44(39,40)18-14-23-11-15-35(16-12-23)17-13-31(25-19-26(33)21-27(34)20-25)24-3-7-29(8-4-24)43(2,37)38/h3-10,19-21,23,31H,11-18,22H2,1-2H3
InChIKeyQDLXNQIXHKUPIP-UHFFFAOYSA-N
MW649.78 g/mol
LogP5.02
Rot. Bonds13

About methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate

methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate (PubChem CID 91570403) has the molecular formula C32H37F2NO7S2 and a molecular weight of 649.78 g/mol. Its IUPAC name is methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate
PubChem CID91570403
Molecular FormulaC32H37F2NO7S2
Molecular Weight649.78 g/mol
Exact Mass649.20
IUPAC Namemethyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)CCC2CCN(CCC(c3ccc(S(C)(=O)=O)cc3)c3cc(F)cc(F)c3)CC2)cc1
InChIInChI=1S/C32H37F2NO7S2/c1-41-32(36)22-42-28-5-9-30(10-6-28)44(39,40)18-14-23-11-15-35(16-12-23)17-13-31(25-19-26(33)21-27(34)20-25)24-3-7-29(8-4-24)43(2,37)38/h3-10,19-21,23,31H,11-18,22H2,1-2H3
InChIKeyQDLXNQIXHKUPIP-UHFFFAOYSA-N
XLogP5.02
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate 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

1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 10054900
1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 58694767
N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91401261
N-[1-[3-(4-fluorophenyl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91044067
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea
CID 59780714
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
1-[4-(2-naphthalen-2-ylsulfonylethyl)piperidin-1-yl]-2-phenoxyethanone
CID 158143221
benzene;1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethylimidazolidin-2-one
CID 142988868
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602823
methyl 2-(4-fluorophenoxy)acetate
CID 580550
4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylic acid
CID 67183247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate (CID 91570403) is methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)CCC2CCN(CCC(c3ccc(S(C)(=O)=O)cc3)c3cc(F)cc(F)c3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate?
The InChIKey is QDLXNQIXHKUPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2NO7S2/c1-41-32(36)22-42-28-5-9-30(10-6-28)44(39,40)18-14-23-11-15-35(16-12-23)17-13-31(25-19-26(33)21-27(34)20-25)24-3-7-29(8-4-24)43(2,37)38/h3-10,19-21,23,31H,11-18,22H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate?
methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate has a molecular weight of 649.78 g/mol, XLogP of 5.02, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate is sourced from PubChem (CID 91570403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).