3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid

C12H17F2N3O4S — CID 136543090

IUPAC3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ncc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)[nH]1
InChIInChI=1S/C12H17F2N3O4S/c1-7(2)10-15-5-9(16-10)22(20,21)17-4-3-8(11(18)19)12(13,14)6-17/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyXKLAIGJTRCQSOV-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.26
Rot. Bonds4

About 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid

3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid (PubChem CID 136543090) has the molecular formula C12H17F2N3O4S and a molecular weight of 337.35 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
PubChem CID136543090
Molecular FormulaC12H17F2N3O4S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ncc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)[nH]1
InChIInChI=1S/C12H17F2N3O4S/c1-7(2)10-15-5-9(16-10)22(20,21)17-4-3-8(11(18)19)12(13,14)6-17/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyXKLAIGJTRCQSOV-UHFFFAOYSA-N
XLogP1.26
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid (CID 136543090) is 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid is CC(C)c1ncc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)[nH]1.
What is the InChIKey of 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
The InChIKey is XKLAIGJTRCQSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4S/c1-7(2)10-15-5-9(16-10)22(20,21)17-4-3-8(11(18)19)12(13,14)6-17/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136543090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).