1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid

C13H15F2NO5S2 — CID 122119730

IUPAC1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2sccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C13H15F2NO5S2/c1-7-4-8(12(18)19)6-16(5-7)11(17)10-9(2-3-22-10)23(20,21)13(14)15/h2-3,7-8,13H,4-6H2,1H3,(H,18,19)
InChIKeyUWRWFCCEYPQDGH-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.93
Rot. Bonds4

About 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119730) has the molecular formula C13H15F2NO5S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119730
Molecular FormulaC13H15F2NO5S2
Molecular Weight367.40 g/mol
Exact Mass367.04
IUPAC Name1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2sccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C13H15F2NO5S2/c1-7-4-8(12(18)19)6-16(5-7)11(17)10-9(2-3-22-10)23(20,21)13(14)15/h2-3,7-8,13H,4-6H2,1H3,(H,18,19)
InChIKeyUWRWFCCEYPQDGH-UHFFFAOYSA-N
XLogP1.93
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(difluoromethylsulfonyl)thiophen-2-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488818
[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride
CID 119593600
(4-anilinopiperidin-1-yl)-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone
CID 86936158
[3-(difluoromethylsulfonyl)thiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395679
1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118282
5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117781
1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118299
1-(5-chlorothiophene-2-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119428
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
N,N-dimethyl-2-(3-methylpiperazine-1-carbonyl)thiophene-3-sulfonamide
CID 119577922
1-(2,6-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117578

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122119730) is 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2sccc2S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is UWRWFCCEYPQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5S2/c1-7-4-8(12(18)19)6-16(5-7)11(17)10-9(2-3-22-10)23(20,21)13(14)15/h2-3,7-8,13H,4-6H2,1H3,(H,18,19).
What are the key properties of 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).