2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid

C28H25F2NO2S — CID 121447260

IUPAC2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCc1cccc(-c2cc3c(-c4cc(F)c(N5CCC(CC(=O)O)CC5)c(F)c4)cccc3s2)c1
InChIInChI=1S/C28H25F2NO2S/c1-17-4-2-5-19(12-17)26-16-22-21(6-3-7-25(22)34-26)20-14-23(29)28(24(30)15-20)31-10-8-18(9-11-31)13-27(32)33/h2-7,12,14-16,18H,8-11,13H2,1H3,(H,32,33)
InChIKeyABISEKSQTIZHKQ-UHFFFAOYSA-N
MW477.58 g/mol
LogP7.51
Rot. Bonds5

About 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid

2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 121447260) has the molecular formula C28H25F2NO2S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid
PubChem CID121447260
Molecular FormulaC28H25F2NO2S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCc1cccc(-c2cc3c(-c4cc(F)c(N5CCC(CC(=O)O)CC5)c(F)c4)cccc3s2)c1
InChIInChI=1S/C28H25F2NO2S/c1-17-4-2-5-19(12-17)26-16-22-21(6-3-7-25(22)34-26)20-14-23(29)28(24(30)15-20)31-10-8-18(9-11-31)13-27(32)33/h2-7,12,14-16,18H,8-11,13H2,1H3,(H,32,33)
InChIKeyABISEKSQTIZHKQ-UHFFFAOYSA-N
XLogP7.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 121447123
2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447374
2-[1-[4-(6-cyclobutyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447437
2-[1-[2,6-difluoro-4-[6-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 175399779
2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
CID 121447328
2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 140821318
2-[1-[2,6-difluoro-4-(6-methoxypyrazin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121447400
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447514
2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 159744896
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid
CID 64604582

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid (CID 121447260) is 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid is Cc1cccc(-c2cc3c(-c4cc(F)c(N5CCC(CC(=O)O)CC5)c(F)c4)cccc3s2)c1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is ABISEKSQTIZHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO2S/c1-17-4-2-5-19(12-17)26-16-22-21(6-3-7-25(22)34-26)20-14-23(29)28(24(30)15-20)31-10-8-18(9-11-31)13-27(32)33/h2-7,12,14-16,18H,8-11,13H2,1H3,(H,32,33).
What are the key properties of 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 477.58 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-[2-(3-methylphenyl)-1-benzothiophen-4-yl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).