1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H22FNO3S — CID 5204411

IUPAC1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(F)cc1C(c1csc2ccccc12)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H22FNO3S/c1-27-19-9-8-15(23)11-17(19)21(24-10-4-5-14(12-24)22(25)26)18-13-28-20-7-3-2-6-16(18)20/h2-3,6-9,11,13-14,21H,4-5,10,12H2,1H3,(H,25,26)
InChIKeyMPONFRZADZPIEW-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.93
Rot. Bonds5

About 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5204411) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5204411
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(F)cc1C(c1csc2ccccc12)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H22FNO3S/c1-27-19-9-8-15(23)11-17(19)21(24-10-4-5-14(12-24)22(25)26)18-13-28-20-7-3-2-6-16(18)20/h2-3,6-9,11,13-14,21H,4-5,10,12H2,1H3,(H,25,26)
InChIKeyMPONFRZADZPIEW-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-[(5-fluoro-2-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4004901
1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3951188
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[(5-fluoro-2-methoxyphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3942168
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 5193096
1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3952628
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5204411) is 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(F)cc1C(c1csc2ccccc12)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is MPONFRZADZPIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-27-19-9-8-15(23)11-17(19)21(24-10-4-5-14(12-24)22(25)26)18-13-28-20-7-3-2-6-16(18)20/h2-3,6-9,11,13-14,21H,4-5,10,12H2,1H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-3-yl-(5-fluoro-2-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-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5204411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).