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

C18H17ClF3NO2S — CID 3968238

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccs1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H17ClF3NO2S/c19-13-7-6-11(18(20,21)22)10-12(13)16(15-5-3-9-26-15)23-8-2-1-4-14(23)17(24)25/h3,5-7,9-10,14,16H,1-2,4,8H2,(H,24,25)
InChIKeySKKMHJDXKKGRLZ-UHFFFAOYSA-N
MW403.85 g/mol
LogP5.45
Rot. Bonds4

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3968238) 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-2-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3968238
Molecular FormulaC18H17ClF3NO2S
Molecular Weight403.85 g/mol
Exact Mass403.06
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccs1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H17ClF3NO2S/c19-13-7-6-11(18(20,21)22)10-12(13)16(15-5-3-9-26-15)23-8-2-1-4-14(23)17(24)25/h3,5-7,9-10,14,16H,1-2,4,8H2,(H,24,25)
InChIKeySKKMHJDXKKGRLZ-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-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4015272
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3945278
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4305333
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5036037
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(S)-[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292780
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059
1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3924758

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (CID 3968238) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccs1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is SKKMHJDXKKGRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2S/c19-13-7-6-11(18(20,21)22)10-12(13)16(15-5-3-9-26-15)23-8-2-1-4-14(23)17(24)25/h3,5-7,9-10,14,16H,1-2,4,8H2,(H,24,25).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-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-2-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3968238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).