(3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H15ClF3NO2S — CID 122045508

IUPAC(3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H15ClF3NO2S/c18-11-3-1-10(2-4-11)15-6-5-12(25-15)7-22-8-13(16(23)24)14(9-22)17(19,20)21/h1-6,13-14H,7-9H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyMEEZQNOEMTWXMR-ZIAGYGMSSA-N
MW389.83 g/mol
LogP4.76
Rot. Bonds4

About (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045508) has the molecular formula C17H15ClF3NO2S and a molecular weight of 389.83 g/mol. Its IUPAC name is (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045508
Molecular FormulaC17H15ClF3NO2S
Molecular Weight389.83 g/mol
Exact Mass389.05
IUPAC Name(3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H15ClF3NO2S/c18-11-3-1-10(2-4-11)15-6-5-12(25-15)7-22-8-13(16(23)24)14(9-22)17(19,20)21/h1-6,13-14H,7-9H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyMEEZQNOEMTWXMR-ZIAGYGMSSA-N
XLogP4.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

3-[[2-Chloro-5-(trifluoromethyl)phenyl]methyl-[(4-methylthiophen-2-yl)methyl]amino]propanoic acid
CID 69814165
1-[[2-Chloro-5-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3252899
1-[[4-Chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3362025
1-[(5-Chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3371747
1-[(5-Chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3459838
1-[(5-Chlorothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3569056
1-[(5-Chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3707586
1-[(5-Chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3885422
1-[[4-Chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3885423
1-[[2-Chloro-5-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3914410
1-[[4-Chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3918753
1-[(5-Chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3924758

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045508) is (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MEEZQNOEMTWXMR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H15ClF3NO2S/c18-11-3-1-10(2-4-11)15-6-5-12(25-15)7-22-8-13(16(23)24)14(9-22)17(19,20)21/h1-6,13-14H,7-9H2,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 389.83 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).