2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C25H25ClFNO4S — CID 71604236

IUPAC2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClFNO4S/c1-16-20(13-24(29)30)12-19-4-7-22(27)14-23(19)25(16)18-8-10-28(11-9-18)33(31,32)15-17-2-5-21(26)6-3-17/h2-7,12,14,18H,8-11,13,15H2,1H3,(H,29,30)
InChIKeyAFJLRFUSZSJLRO-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.28
Rot. Bonds6

About 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71604236) has the molecular formula C25H25ClFNO4S and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71604236
Molecular FormulaC25H25ClFNO4S
Molecular Weight490.00 g/mol
Exact Mass489.12
IUPAC Name2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClFNO4S/c1-16-20(13-24(29)30)12-19-4-7-22(27)14-23(19)25(16)18-8-10-28(11-9-18)33(31,32)15-17-2-5-21(26)6-3-17/h2-7,12,14,18H,8-11,13,15H2,1H3,(H,29,30)
InChIKeyAFJLRFUSZSJLRO-UHFFFAOYSA-N
XLogP5.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642633
methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate
CID 86686901
N-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]acetamide
CID 49458586
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55913303
N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 55529221
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 110394846
1-[(4-chlorophenyl)methylsulfonyl]-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 100568439
(3-chlorophenyl)-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 31833564
2-[4-[4-(2,4-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71712141

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71604236) is 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is AFJLRFUSZSJLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4S/c1-16-20(13-24(29)30)12-19-4-7-22(27)14-23(19)25(16)18-8-10-28(11-9-18)33(31,32)15-17-2-5-21(26)6-3-17/h2-7,12,14,18H,8-11,13,15H2,1H3,(H,29,30).
What are the key properties of 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 490.00 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71604236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).