1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid

C17H17Br2NO2S — CID 3387297

IUPAC1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(Br)c2)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H17Br2NO2S/c18-13-3-1-2-12(10-13)16(14-4-5-15(19)23-14)20-8-6-11(7-9-20)17(21)22/h1-5,10-11,16H,6-9H2,(H,21,22)
InChIKeyQGBLJVIQBXTMKV-UHFFFAOYSA-N
MW459.20 g/mol
LogP5.16
Rot. Bonds4

About 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid

1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3387297) has the molecular formula C17H17Br2NO2S and a molecular weight of 459.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3387297
Molecular FormulaC17H17Br2NO2S
Molecular Weight459.20 g/mol
Exact Mass456.93
IUPAC Name1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(Br)c2)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H17Br2NO2S/c18-13-3-1-2-12(10-13)16(14-4-5-15(19)23-14)20-8-6-11(7-9-20)17(21)22/h1-5,10-11,16H,6-9H2,(H,21,22)
InChIKeyQGBLJVIQBXTMKV-UHFFFAOYSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.20
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4265810
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 3611704
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[(3-methylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3986732
1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5170728
1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4003761
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3566427
1-[1-(3-bromophenyl)pentyl]piperidine-4-carboxylic acid
CID 3908536
1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3553835

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3387297) is 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(Br)c2)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is QGBLJVIQBXTMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO2S/c18-13-3-1-2-12(10-13)16(14-4-5-15(19)23-14)20-8-6-11(7-9-20)17(21)22/h1-5,10-11,16H,6-9H2,(H,21,22).
What are the key properties of 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 459.20 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3387297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).