1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

C18H17ClF3NO2S — CID 4015272

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H17ClF3NO2S/c19-14-5-4-12(18(20,21)22)9-13(14)16(11-6-8-26-10-11)23-7-2-1-3-15(23)17(24)25/h4-6,8-10,15-16H,1-3,7H2,(H,24,25)
InChIKeyUHCYIWWCABOWCP-UHFFFAOYSA-N
MW403.85 g/mol
LogP5.45
Rot. Bonds4

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 4015272) has the molecular formula C18H17ClF3NO2S and a molecular weight of 403.85 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID4015272
Molecular FormulaC18H17ClF3NO2S
Molecular Weight403.85 g/mol
Exact Mass403.06
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H17ClF3NO2S/c19-14-5-4-12(18(20,21)22)9-13(14)16(11-6-8-26-10-11)23-7-2-1-3-15(23)17(24)25/h4-6,8-10,15-16H,1-3,7H2,(H,24,25)
InChIKeyUHCYIWWCABOWCP-UHFFFAOYSA-N
XLogP5.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3968238
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5036037
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4305333
1-[(5-chlorothiophen-2-yl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 5179677
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 4013561
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (CID 4015272) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccsc1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is UHCYIWWCABOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2S/c19-14-5-4-12(18(20,21)22)9-13(14)16(11-6-8-26-10-11)23-7-2-1-3-15(23)17(24)25/h4-6,8-10,15-16H,1-3,7H2,(H,24,25).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 403.85 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4015272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).