1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C22H22FNO3S — CID 4986839

IUPAC1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(F)cc1C(c1cc2ccccc2s1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H22FNO3S/c1-27-18-10-9-15(23)13-16(18)21(24-11-5-4-7-17(24)22(25)26)20-12-14-6-2-3-8-19(14)28-20/h2-3,6,8-10,12-13,17,21H,4-5,7,11H2,1H3,(H,25,26)
InChIKeyJCCXSUMRXDANKD-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.08
Rot. Bonds5

About 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4986839) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4986839
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(F)cc1C(c1cc2ccccc2s1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H22FNO3S/c1-27-18-10-9-15(23)13-16(18)21(24-11-5-4-7-17(24)22(25)26)20-12-14-6-2-3-8-19(14)28-20/h2-3,6,8-10,12-13,17,21H,4-5,7,11H2,1H3,(H,25,26)
InChIKeyJCCXSUMRXDANKD-UHFFFAOYSA-N
XLogP5.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032489
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5125904
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3488501
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3947494
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4986839) is 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(F)cc1C(c1cc2ccccc2s1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is JCCXSUMRXDANKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-27-18-10-9-15(23)13-16(18)21(24-11-5-4-7-17(24)22(25)26)20-12-14-6-2-3-8-19(14)28-20/h2-3,6,8-10,12-13,17,21H,4-5,7,11H2,1H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4986839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).