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

C17H16BrCl2NO2S — CID 4003761

IUPAC1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Br)s2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H16BrCl2NO2S/c18-15-4-3-14(24-15)16(12-2-1-11(19)9-13(12)20)21-7-5-10(6-8-21)17(22)23/h1-4,9-10,16H,5-8H2,(H,22,23)
InChIKeyJWHIQSUMAPKNBD-UHFFFAOYSA-N
MW449.20 g/mol
LogP5.70
Rot. Bonds4

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

1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4003761) has the molecular formula C17H16BrCl2NO2S and a molecular weight of 449.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4003761
Molecular FormulaC17H16BrCl2NO2S
Molecular Weight449.20 g/mol
Exact Mass446.95
IUPAC Name1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Br)s2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H16BrCl2NO2S/c18-15-4-3-14(24-15)16(12-2-1-11(19)9-13(12)20)21-7-5-10(6-8-21)17(22)23/h1-4,9-10,16H,5-8H2,(H,22,23)
InChIKeyJWHIQSUMAPKNBD-UHFFFAOYSA-N
XLogP5.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.20
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4658011
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3387297
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
CID 3945055
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4265810
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4019879
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (CID 4003761) is 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(Br)s2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JWHIQSUMAPKNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2NO2S/c18-15-4-3-14(24-15)16(12-2-1-11(19)9-13(12)20)21-7-5-10(6-8-21)17(22)23/h1-4,9-10,16H,5-8H2,(H,22,23).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 449.20 g/mol, XLogP of 5.70, 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)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4003761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).