(2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C21H16F9N3O5S — CID 130366329

IUPAC(2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C21H16F9N3O5S/c22-19(23,24)12-5-9(11-7-31-32-15(11)20(25,26)27)1-2-14(12)39(37,38)10-6-13(16(34)35)33(8-10)17(36)18(3-4-18)21(28,29)30/h1-2,5,7,10,13H,3-4,6,8H2,(H,31,32)(H,34,35)/t10-,13+/m1/s1
InChIKeyFXSJFAIFCZHZMT-MFKMUULPSA-N
MW593.42 g/mol
LogP4.28
Rot. Bonds5

About (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 130366329) has the molecular formula C21H16F9N3O5S and a molecular weight of 593.42 g/mol. Its IUPAC name is (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID130366329
Molecular FormulaC21H16F9N3O5S
Molecular Weight593.42 g/mol
Exact Mass593.07
IUPAC Name(2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C21H16F9N3O5S/c22-19(23,24)12-5-9(11-7-31-32-15(11)20(25,26)27)1-2-14(12)39(37,38)10-6-13(16(34)35)33(8-10)17(36)18(3-4-18)21(28,29)30/h1-2,5,7,10,13H,3-4,6,8H2,(H,31,32)(H,34,35)/t10-,13+/m1/s1
InChIKeyFXSJFAIFCZHZMT-MFKMUULPSA-N
XLogP4.28
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 130366329) is (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is FXSJFAIFCZHZMT-MFKMUULPSA-N. The full InChI is InChI=1S/C21H16F9N3O5S/c22-19(23,24)12-5-9(11-7-31-32-15(11)20(25,26)27)1-2-14(12)39(37,38)10-6-13(16(34)35)33(8-10)17(36)18(3-4-18)21(28,29)30/h1-2,5,7,10,13H,3-4,6,8H2,(H,31,32)(H,34,35)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 593.42 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130366329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).