1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride

C13H26ClF3N4O2S — CID 120905381

IUPAC1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride
SMILESCC1(CN2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)CCNC1.Cl
InChIInChI=1S/C13H25F3N4O2S.ClH/c1-12(4-5-17-8-12)10-20-6-2-11(3-7-20)19-23(21,22)18-9-13(14,15)16;/h11,17-19H,2-10H2,1H3;1H
InChIKeyJFEAHZALOZJASM-UHFFFAOYSA-N
MW394.89 g/mol
LogP0.86
Rot. Bonds6

About 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride

1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride (PubChem CID 120905381) has the molecular formula C13H26ClF3N4O2S and a molecular weight of 394.89 g/mol. Its IUPAC name is 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride
PubChem CID120905381
Molecular FormulaC13H26ClF3N4O2S
Molecular Weight394.89 g/mol
Exact Mass394.14
IUPAC Name1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride
SMILESCC1(CN2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)CCNC1.Cl
InChIInChI=1S/C13H25F3N4O2S.ClH/c1-12(4-5-17-8-12)10-20-6-2-11(3-7-20)19-23(21,22)18-9-13(14,15)16;/h11,17-19H,2-10H2,1H3;1H
InChIKeyJFEAHZALOZJASM-UHFFFAOYSA-N
XLogP0.86
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride
CID 120903377
4-tert-butyl-1-[(3-methylpyrrolidin-3-yl)methyl]piperidine;hydrochloride
CID 120899502
(3R)-N-(2,2,2-trifluoroethylsulfamoyl)pyrrolidin-3-amine
CID 104978131
1-[(3-methylpyrrolidin-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylpiperidine
CID 120905754
N-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine-3-sulfonamide;hydrochloride
CID 120902113
N-ethyl-N-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]methanesulfonamide;hydrochloride
CID 120903287
2-cyclopentyl-N-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]acetamide
CID 120903296
N-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 120903015
1-[(3-methylpyrrolidin-3-yl)methyl]-3,3-bis(trifluoromethyl)pyrrolidine;hydrochloride
CID 120903643
1-[(3-methylpyrrolidin-3-yl)methyl]-4-(oxan-4-yl)piperazine;hydrochloride
CID 120900887
2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanol;hydrochloride
CID 120897174
N-(4-methylcyclohexyl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]acetamide;hydrochloride
CID 120899912

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride (CID 120905381) is 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride is CC1(CN2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)CCNC1.Cl.
What is the InChIKey of 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride?
The InChIKey is JFEAHZALOZJASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2S.ClH/c1-12(4-5-17-8-12)10-20-6-2-11(3-7-20)19-23(21,22)18-9-13(14,15)16;/h11,17-19H,2-10H2,1H3;1H.
What are the key properties of 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride?
1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride has a molecular weight of 394.89 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylpyrrolidin-3-yl)methyl]-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine;hydrochloride is sourced from PubChem (CID 120905381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).