1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

C11H21F3N4O5S — CID 68965807

IUPAC1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC(NC(=O)NCCN)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N4O3S.C2HF3O2/c1-17(15,16)13-6-2-8(3-7-13)12-9(14)11-5-4-10;3-2(4,5)1(6)7/h8H,2-7,10H2,1H3,(H2,11,12,14);(H,6,7)
InChIKeyPMJFCYXIAKPPKI-UHFFFAOYSA-N
MW378.37 g/mol
LogP-0.70
Rot. Bonds4

About 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 68965807) has the molecular formula C11H21F3N4O5S and a molecular weight of 378.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID68965807
Molecular FormulaC11H21F3N4O5S
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC Name1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC(NC(=O)NCCN)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N4O3S.C2HF3O2/c1-17(15,16)13-6-2-8(3-7-13)12-9(14)11-5-4-10;3-2(4,5)1(6)7/h8H,2-7,10H2,1H3,(H2,11,12,14);(H,6,7)
InChIKeyPMJFCYXIAKPPKI-UHFFFAOYSA-N
XLogP-0.70
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (CID 68965807) is 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC(NC(=O)NCCN)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is PMJFCYXIAKPPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O3S.C2HF3O2/c1-17(15,16)13-6-2-8(3-7-13)12-9(14)11-5-4-10;3-2(4,5)1(6)7/h8H,2-7,10H2,1H3,(H2,11,12,14);(H,6,7).
What are the key properties of 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 378.37 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68965807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).