(3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H11F6N3O4S — CID 122103454

IUPAC(3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H11F6N3O4S/c1-19-4-7(8(18-19)11(15,16)17)25(23,24)20-2-5(9(21)22)6(3-20)10(12,13)14/h4-6H,2-3H2,1H3,(H,21,22)/t5-,6-/m1/s1
InChIKeyCGWWHINBXYIRTH-PHDIDXHHSA-N
MW395.28 g/mol
LogP1.32
Rot. Bonds3

About (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103454) has the molecular formula C11H11F6N3O4S and a molecular weight of 395.28 g/mol. Its IUPAC name is (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122103454
Molecular FormulaC11H11F6N3O4S
Molecular Weight395.28 g/mol
Exact Mass395.04
IUPAC Name(3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H11F6N3O4S/c1-19-4-7(8(18-19)11(15,16)17)25(23,24)20-2-5(9(21)22)6(3-20)10(12,13)14/h4-6H,2-3H2,1H3,(H,21,22)/t5-,6-/m1/s1
InChIKeyCGWWHINBXYIRTH-PHDIDXHHSA-N
XLogP1.32
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122103454) is (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C(F)(F)F)n1.
What is the InChIKey of (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CGWWHINBXYIRTH-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H11F6N3O4S/c1-19-4-7(8(18-19)11(15,16)17)25(23,24)20-2-5(9(21)22)6(3-20)10(12,13)14/h4-6H,2-3H2,1H3,(H,21,22)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 395.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).