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

C17H15F4NO2S — CID 122045450

IUPAC(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(-c3cccc(F)c3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H15F4NO2S/c18-11-3-1-2-10(6-11)15-5-4-12(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
InChIKeyKPZHSKBAZVHMIU-ZIAGYGMSSA-N
MW373.37 g/mol
LogP4.25
Rot. Bonds4

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

(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045450) has the molecular formula C17H15F4NO2S and a molecular weight of 373.37 g/mol. Its IUPAC name is (3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045450
Molecular FormulaC17H15F4NO2S
Molecular Weight373.37 g/mol
Exact Mass373.08
IUPAC Name(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(-c3cccc(F)c3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H15F4NO2S/c18-11-3-1-2-10(6-11)15-5-4-12(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
InChIKeyKPZHSKBAZVHMIU-ZIAGYGMSSA-N
XLogP4.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045450) is (3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccc(-c3cccc(F)c3)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KPZHSKBAZVHMIU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H15F4NO2S/c18-11-3-1-2-10(6-11)15-5-4-12(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-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 4.25, 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-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).