1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H22FNO3S — CID 3905662

IUPAC1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1F
InChIInChI=1S/C22H22FNO3S/c1-27-18-9-8-15(11-17(18)23)21(24-10-4-6-16(13-24)22(25)26)20-12-14-5-2-3-7-19(14)28-20/h2-3,5,7-9,11-12,16,21H,4,6,10,13H2,1H3,(H,25,26)
InChIKeyZJDSDIWPMFBNPT-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.93
Rot. Bonds5

About 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3905662) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3905662
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1F
InChIInChI=1S/C22H22FNO3S/c1-27-18-9-8-15(11-17(18)23)21(24-10-4-6-16(13-24)22(25)26)20-12-14-5-2-3-7-19(14)28-20/h2-3,5,7-9,11-12,16,21H,4,6,10,13H2,1H3,(H,25,26)
InChIKeyZJDSDIWPMFBNPT-UHFFFAOYSA-N
XLogP4.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279685
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3905662) is 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1F.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ZJDSDIWPMFBNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-27-18-9-8-15(11-17(18)23)21(24-10-4-6-16(13-24)22(25)26)20-12-14-5-2-3-7-19(14)28-20/h2-3,5,7-9,11-12,16,21H,4,6,10,13H2,1H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 4.93, 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-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3905662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).