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

C17H17BrClNO2S — CID 4043746

IUPAC1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)cc2)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H17BrClNO2S/c18-15-6-5-14(23-15)16(11-1-3-13(19)4-2-11)20-9-7-12(8-10-20)17(21)22/h1-6,12,16H,7-10H2,(H,21,22)
InChIKeyNOAFZVOCTKLXKY-UHFFFAOYSA-N
MW414.75 g/mol
LogP5.05
Rot. Bonds4

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

1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4043746) has the molecular formula C17H17BrClNO2S and a molecular weight of 414.75 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4043746
Molecular FormulaC17H17BrClNO2S
Molecular Weight414.75 g/mol
Exact Mass412.99
IUPAC Name1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)cc2)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H17BrClNO2S/c18-15-6-5-14(23-15)16(11-1-3-13(19)4-2-11)20-9-7-12(8-10-20)17(21)22/h1-6,12,16H,7-10H2,(H,21,22)
InChIKeyNOAFZVOCTKLXKY-UHFFFAOYSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.75
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4003761
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3387297
1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4265810
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4658011
1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5003314
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3566427
1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(4-bromophenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5027825

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid (CID 4043746) is 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(Cl)cc2)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NOAFZVOCTKLXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO2S/c18-15-6-5-14(23-15)16(11-1-3-13(19)4-2-11)20-9-7-12(8-10-20)17(21)22/h1-6,12,16H,7-10H2,(H,21,22).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 414.75 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4043746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).