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

C18H18F3NO2S — CID 3553835

IUPAC1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2cccs2)CC1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)14-4-1-3-13(11-14)16(15-5-2-10-25-15)22-8-6-12(7-9-22)17(23)24/h1-5,10-12,16H,6-9H2,(H,23,24)
InChIKeyAPUHLOCFJNZCEB-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.65
Rot. Bonds4

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

1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3553835) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3553835
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2cccs2)CC1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)14-4-1-3-13(11-14)16(15-5-2-10-25-15)22-8-6-12(7-9-22)17(23)24/h1-5,10-12,16H,6-9H2,(H,23,24)
InChIKeyAPUHLOCFJNZCEB-UHFFFAOYSA-N
XLogP4.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
1-[(5-bromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4265810
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3896061
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3968285
1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4284803
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000277
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265

Frequently Asked Questions

What is the IUPAC name of 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3553835) is 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2cccs2)CC1.
What is the InChIKey of 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is APUHLOCFJNZCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c19-18(20,21)14-4-1-3-13(11-14)16(15-5-2-10-25-15)22-8-6-12(7-9-22)17(23)24/h1-5,10-12,16H,6-9H2,(H,23,24).
What are the key properties of 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 369.41 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3553835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).