(2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

C17H13Cl2F3N2O4S — CID 68500497

IUPAC(2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)CN1c1ncccc1C(F)(F)F
InChIInChI=1S/C17H13Cl2F3N2O4S/c18-9-3-4-14(12(19)6-9)29(27,28)10-7-13(16(25)26)24(8-10)15-11(17(20,21)22)2-1-5-23-15/h1-6,10,13H,7-8H2,(H,25,26)/t10-,13+/m1/s1
InChIKeyIIPPAARWWYBJOB-MFKMUULPSA-N
MW469.27 g/mol
LogP3.91
Rot. Bonds4

About (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 68500497) has the molecular formula C17H13Cl2F3N2O4S and a molecular weight of 469.27 g/mol. Its IUPAC name is (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID68500497
Molecular FormulaC17H13Cl2F3N2O4S
Molecular Weight469.27 g/mol
Exact Mass467.99
IUPAC Name(2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)CN1c1ncccc1C(F)(F)F
InChIInChI=1S/C17H13Cl2F3N2O4S/c18-9-3-4-14(12(19)6-9)29(27,28)10-7-13(16(25)26)24(8-10)15-11(17(20,21)22)2-1-5-23-15/h1-6,10,13H,7-8H2,(H,25,26)/t10-,13+/m1/s1
InChIKeyIIPPAARWWYBJOB-MFKMUULPSA-N
XLogP3.91
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 68500497) is (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)CN1c1ncccc1C(F)(F)F.
What is the InChIKey of (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IIPPAARWWYBJOB-MFKMUULPSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O4S/c18-9-3-4-14(12(19)6-9)29(27,28)10-7-13(16(25)26)24(8-10)15-11(17(20,21)22)2-1-5-23-15/h1-6,10,13H,7-8H2,(H,25,26)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 469.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68500497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).