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

C18H14F6N2O4S — CID 87473016

IUPAC(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ncccc1C(F)(F)F
InChIInChI=1S/C18H14F6N2O4S/c19-17(20,21)11-4-1-2-6-14(11)31(29,30)10-8-13(16(27)28)26(9-10)15-12(18(22,23)24)5-3-7-25-15/h1-7,10,13H,8-9H2,(H,27,28)/t10-,13+/m1/s1
InChIKeyVPYOQMGBYBVWNR-MFKMUULPSA-N
MW468.38 g/mol
LogP3.62
Rot. Bonds4

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

(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 87473016) has the molecular formula C18H14F6N2O4S and a molecular weight of 468.38 g/mol. Its IUPAC name is (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID87473016
Molecular FormulaC18H14F6N2O4S
Molecular Weight468.38 g/mol
Exact Mass468.06
IUPAC Name(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ncccc1C(F)(F)F
InChIInChI=1S/C18H14F6N2O4S/c19-17(20,21)11-4-1-2-6-14(11)31(29,30)10-8-13(16(27)28)26(9-10)15-12(18(22,23)24)5-3-7-25-15/h1-7,10,13H,8-9H2,(H,27,28)/t10-,13+/m1/s1
InChIKeyVPYOQMGBYBVWNR-MFKMUULPSA-N
XLogP3.62
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.62
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-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 87473016) is (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ncccc1C(F)(F)F.
What is the InChIKey of (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VPYOQMGBYBVWNR-MFKMUULPSA-N. The full InChI is InChI=1S/C18H14F6N2O4S/c19-17(20,21)11-4-1-2-6-14(11)31(29,30)10-8-13(16(27)28)26(9-10)15-12(18(22,23)24)5-3-7-25-15/h1-7,10,13H,8-9H2,(H,27,28)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 468.38 g/mol, XLogP of 3.62, 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-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87473016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).