1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C18H17BrF3NO2S — CID 5238577

IUPAC1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)s2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H17BrF3NO2S/c19-15-8-7-14(26-15)16(23-9-3-4-11(10-23)17(24)25)12-5-1-2-6-13(12)18(20,21)22/h1-2,5-8,11,16H,3-4,9-10H2,(H,24,25)
InChIKeyGGTWHICDMXHTQM-UHFFFAOYSA-N
MW448.30 g/mol
LogP5.42
Rot. Bonds4

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

1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 5238577) has the molecular formula C18H17BrF3NO2S and a molecular weight of 448.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID5238577
Molecular FormulaC18H17BrF3NO2S
Molecular Weight448.30 g/mol
Exact Mass447.01
IUPAC Name1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)s2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H17BrF3NO2S/c19-15-8-7-14(26-15)16(23-9-3-4-11(10-23)17(24)25)12-5-1-2-6-13(12)18(20,21)22/h1-2,5-8,11,16H,3-4,9-10H2,(H,24,25)
InChIKeyGGTWHICDMXHTQM-UHFFFAOYSA-N
XLogP5.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[pyridin-4-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3388039
1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3253155
1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5039045
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3344126
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4320182

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 5238577) is 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Br)s2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is GGTWHICDMXHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO2S/c19-15-8-7-14(26-15)16(23-9-3-4-11(10-23)17(24)25)12-5-1-2-6-13(12)18(20,21)22/h1-2,5-8,11,16H,3-4,9-10H2,(H,24,25).
What are the key properties of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 448.30 g/mol, XLogP of 5.42, 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-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5238577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).