4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid

C12H17F2N3O4S — CID 166266299

IUPAC4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(CC(F)F)(C(=O)O)CC2)c1
InChIInChI=1S/C12H17F2N3O4S/c1-16-7-10(15-8-16)22(20,21)17-4-2-12(3-5-17,11(18)19)6-9(13)14/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyNOEOLROTTBKTMX-UHFFFAOYSA-N
MW337.35 g/mol
LogP0.93
Rot. Bonds5

About 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid

4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 166266299) has the molecular formula C12H17F2N3O4S and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID166266299
Molecular FormulaC12H17F2N3O4S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(CC(F)F)(C(=O)O)CC2)c1
InChIInChI=1S/C12H17F2N3O4S/c1-16-7-10(15-8-16)22(20,21)17-4-2-12(3-5-17,11(18)19)6-9(13)14/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyNOEOLROTTBKTMX-UHFFFAOYSA-N
XLogP0.93
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-piperidinecarboxylate
CID 2813444
ethyl 1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-4-piperidinecarboxylate
CID 2813586
1-(1,2-dimethyl-1H-imidazole-4-sulfonyl)piperidine-4-carboxylic acid
CID 44122016
1-(1-Methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709256
1-[1-(1,2-Dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroethanol
CID 112410388
(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120961688
(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120961689
(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120961708
(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120961709
(3S,4S)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817279
(3S,4S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121832208
(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103471

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid (CID 166266299) is 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid is Cn1cnc(S(=O)(=O)N2CCC(CC(F)F)(C(=O)O)CC2)c1.
What is the InChIKey of 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is NOEOLROTTBKTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4S/c1-16-7-10(15-8-16)22(20,21)17-4-2-12(3-5-17,11(18)19)6-9(13)14/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166266299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).