3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid

C12H17F2N3O4S — CID 167865053

IUPAC3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)c1
InChIInChI=1S/C12H17F2N3O4S/c1-8(2)16-5-10(15-7-16)22(20,21)17-4-3-9(11(18)19)12(13,14)6-17/h5,7-9H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWSHRBXZXMISSED-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.19
Rot. Bonds4

About 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid

3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 167865053) has the molecular formula C12H17F2N3O4S and a molecular weight of 337.35 g/mol. Its IUPAC name is 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID167865053
Molecular FormulaC12H17F2N3O4S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)c1
InChIInChI=1S/C12H17F2N3O4S/c1-8(2)16-5-10(15-7-16)22(20,21)17-4-3-9(11(18)19)12(13,14)6-17/h5,7-9H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWSHRBXZXMISSED-UHFFFAOYSA-N
XLogP1.19
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid (CID 167865053) is 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid is CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)c1.
What is the InChIKey of 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is WSHRBXZXMISSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4S/c1-8(2)16-5-10(15-7-16)22(20,21)17-4-3-9(11(18)19)12(13,14)6-17/h5,7-9H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 167865053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).