1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C13H22F3N3O5S — CID 122103103

IUPAC1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(CS(=O)(=O)N(C)C)C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O5S/c1-8-4-9(11(20)21)6-19(5-8)12(22)17-10(13(14,15)16)7-25(23,24)18(2)3/h8-10H,4-7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyIPSGCBBWOPYOJQ-UHFFFAOYSA-N
MW389.40 g/mol
LogP0.56
Rot. Bonds5

About 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122103103) has the molecular formula C13H22F3N3O5S and a molecular weight of 389.40 g/mol. Its IUPAC name is 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122103103
Molecular FormulaC13H22F3N3O5S
Molecular Weight389.40 g/mol
Exact Mass389.12
IUPAC Name1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(CS(=O)(=O)N(C)C)C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O5S/c1-8-4-9(11(20)21)6-19(5-8)12(22)17-10(13(14,15)16)7-25(23,24)18(2)3/h8-10H,4-7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyIPSGCBBWOPYOJQ-UHFFFAOYSA-N
XLogP0.56
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122103103) is 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NC(CS(=O)(=O)N(C)C)C(F)(F)F)C1.
What is the InChIKey of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IPSGCBBWOPYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O5S/c1-8-4-9(11(20)21)6-19(5-8)12(22)17-10(13(14,15)16)7-25(23,24)18(2)3/h8-10H,4-7H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 389.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122103103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).