1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea

C10H18F3N5O2 — CID 104858933

IUPAC1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN1CCC(NC(=O)NCC(F)(F)F)(C(N)=NO)CC1
InChIInChI=1S/C10H18F3N5O2/c1-18-4-2-9(3-5-18,7(14)17-20)16-8(19)15-6-10(11,12)13/h20H,2-6H2,1H3,(H2,14,17)(H2,15,16,19)
InChIKeyUBHHNTIJEOKVTH-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.06
Rot. Bonds3

About 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea

1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858933) has the molecular formula C10H18F3N5O2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858933
Molecular FormulaC10H18F3N5O2
Molecular Weight297.28 g/mol
Exact Mass297.14
IUPAC Name1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN1CCC(NC(=O)NCC(F)(F)F)(C(N)=NO)CC1
InChIInChI=1S/C10H18F3N5O2/c1-18-4-2-9(3-5-18,7(14)17-20)16-8(19)15-6-10(11,12)13/h20H,2-6H2,1H3,(H2,14,17)(H2,15,16,19)
InChIKeyUBHHNTIJEOKVTH-UHFFFAOYSA-N
XLogP0.06
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea (CID 104858933) is 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea is CN1CCC(NC(=O)NCC(F)(F)F)(C(N)=NO)CC1.
What is the InChIKey of 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UBHHNTIJEOKVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N5O2/c1-18-4-2-9(3-5-18,7(14)17-20)16-8(19)15-6-10(11,12)13/h20H,2-6H2,1H3,(H2,14,17)(H2,15,16,19).
What are the key properties of 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 297.28 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).