(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

C11H16F3N3O3S — CID 97326482

IUPAC(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)n1cnc(S(=O)(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C11H16F3N3O3S/c1-8(2)16-5-9(15-7-16)21(19,20)17-4-3-10(18,6-17)11(12,13)14/h5,7-8,18H,3-4,6H2,1-2H3/t10-/m0/s1
InChIKeySLIKQJWDSLMLAW-JTQLQIEISA-N
MW327.33 g/mol
LogP1.15
Rot. Bonds3

About (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 97326482) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID97326482
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC Name(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)n1cnc(S(=O)(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C11H16F3N3O3S/c1-8(2)16-5-9(15-7-16)21(19,20)17-4-3-10(18,6-17)11(12,13)14/h5,7-8,18H,3-4,6H2,1-2H3/t10-/m0/s1
InChIKeySLIKQJWDSLMLAW-JTQLQIEISA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (CID 97326482) is (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is CC(C)n1cnc(S(=O)(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1.
What is the InChIKey of (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is SLIKQJWDSLMLAW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c1-8(2)16-5-9(15-7-16)21(19,20)17-4-3-10(18,6-17)11(12,13)14/h5,7-8,18H,3-4,6H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 327.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 97326482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).