1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C17H15ClF3NO2S — CID 3924758

IUPAC1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C17H15ClF3NO2S/c18-14-8-7-13(25-14)15(22-9-1-2-12(22)16(23)24)10-3-5-11(6-4-10)17(19,20)21/h3-8,12,15H,1-2,9H2,(H,23,24)
InChIKeyDYXWDKNMLMUJHC-UHFFFAOYSA-N
MW389.83 g/mol
LogP5.06
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3924758) has the molecular formula C17H15ClF3NO2S and a molecular weight of 389.83 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID3924758
Molecular FormulaC17H15ClF3NO2S
Molecular Weight389.83 g/mol
Exact Mass389.05
IUPAC Name1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C17H15ClF3NO2S/c18-14-8-7-13(25-14)15(22-9-1-2-12(22)16(23)24)10-3-5-11(6-4-10)17(19,20)21/h3-8,12,15H,1-2,9H2,(H,23,24)
InChIKeyDYXWDKNMLMUJHC-UHFFFAOYSA-N
XLogP5.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.83
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3880859
1-[(5-chlorothiophen-2-yl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 5179677
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059
1-[1-(5-chlorothiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056478
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3917885
1-[(5-chlorothiophen-2-yl)-pyridin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3521832
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-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
methyl (2S)-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 51003072

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 3924758) is 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DYXWDKNMLMUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2S/c18-14-8-7-13(25-14)15(22-9-1-2-12(22)16(23)24)10-3-5-11(6-4-10)17(19,20)21/h3-8,12,15H,1-2,9H2,(H,23,24).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 389.83 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3924758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).