methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate

C25H26FNO4S — CID 86695019

IUPACmethyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C25H26FNO4S/c1-17-20(15-24(28)31-2)14-19-6-9-21(26)16-23(19)25(17)18-7-10-22(11-8-18)32(29,30)27-12-4-3-5-13-27/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyCQHUOXDMUCLDIX-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.84
Rot. Bonds5

About methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate (PubChem CID 86695019) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
PubChem CID86695019
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C25H26FNO4S/c1-17-20(15-24(28)31-2)14-19-6-9-21(26)16-23(19)25(17)18-7-10-22(11-8-18)32(29,30)27-12-4-3-5-13-27/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyCQHUOXDMUCLDIX-UHFFFAOYSA-N
XLogP4.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695014
methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695024
methyl 2-[4-[4-(3,5-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86694974
2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712137
2-[4-[4-(2,4-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71712141
7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carboxylic acid
CID 59326734
methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326736
methyl 2-[6-chloro-4-[4-(2,4-difluorophenyl)sulfanylphenyl]-3-methylnaphthalen-2-yl]acetate
CID 86694991
[2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-3-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylphenoxy]naphthalen-2-yl]acetate
CID 90827826
5-fluoro-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 9344621
(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55307859
6-fluoro-2-methyl-N-(4-piperidin-1-ylsulfonylphenyl)quinoline-4-carboxamide
CID 108802533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate (CID 86695019) is methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate?
The InChIKey is CQHUOXDMUCLDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-17-20(15-24(28)31-2)14-19-6-9-21(26)16-23(19)25(17)18-7-10-22(11-8-18)32(29,30)27-12-4-3-5-13-27/h6-11,14,16H,3-5,12-13,15H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate has a molecular weight of 455.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate is sourced from PubChem (CID 86695019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).