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

C18H17BrF3NO2S — CID 4265810

IUPAC1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H17BrF3NO2S/c19-15-5-4-14(26-15)16(23-8-6-11(7-9-23)17(24)25)12-2-1-3-13(10-12)18(20,21)22/h1-5,10-11,16H,6-9H2,(H,24,25)
InChIKeySYHRZCQRLFHHTL-UHFFFAOYSA-N
MW448.30 g/mol
LogP5.42
Rot. Bonds4

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

1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 4265810) has the molecular formula C18H17BrF3NO2S and a molecular weight of 448.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID4265810
Molecular FormulaC18H17BrF3NO2S
Molecular Weight448.30 g/mol
Exact Mass447.01
IUPAC Name1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H17BrF3NO2S/c19-15-5-4-14(26-15)16(23-8-6-11(7-9-23)17(24)25)12-2-1-3-13(10-12)18(20,21)22/h1-5,10-11,16H,6-9H2,(H,24,25)
InChIKeySYHRZCQRLFHHTL-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

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Related Compounds

1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3387297
1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3553835
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(3-methylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3986732
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4284803
1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3968285

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 4265810) is 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is SYHRZCQRLFHHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO2S/c19-15-5-4-14(26-15)16(23-8-6-11(7-9-23)17(24)25)12-2-1-3-13(10-12)18(20,21)22/h1-5,10-11,16H,6-9H2,(H,24,25).
What are the key properties of 1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-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)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4265810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).