1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea

C10H18F3N5O2 — CID 104858961

IUPAC1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CN1CCC(NC(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C10H18F3N5O2/c11-10(12,13)6-15-9(19)16-7-1-3-18(4-2-7)5-8(14)17-20/h7,20H,1-6H2,(H2,14,17)(H2,15,16,19)
InChIKeyIDCWYBKXXJNETP-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.06
Rot. Bonds4

About 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea

1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858961) has the molecular formula C10H18F3N5O2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858961
Molecular FormulaC10H18F3N5O2
Molecular Weight297.28 g/mol
Exact Mass297.14
IUPAC Name1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CN1CCC(NC(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C10H18F3N5O2/c11-10(12,13)6-15-9(19)16-7-1-3-18(4-2-7)5-8(14)17-20/h7,20H,1-6H2,(H2,14,17)(H2,15,16,19)
InChIKeyIDCWYBKXXJNETP-UHFFFAOYSA-N
XLogP0.06
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

1-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-propylurea
CID 55250006
1-[1-[(2S)-2-hydroxybutyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
CID 97335352
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-2-methylbutanamide
CID 77002434
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115236
N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37472472
2-[4-(2-fluoroethyl)piperidin-1-yl]-N'-hydroxyethanimidamide
CID 129496379
2-[4-(cyclopropylsulfamoylamino)piperidin-1-yl]-N'-hydroxyethanimidamide
CID 104978488
N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide
CID 107965206
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 77002400
1-(4-ethylcyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 113225883
N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide
CID 80641295
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]furan-2-carboxamide
CID 77002384

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea (CID 104858961) is 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea is NC(CN1CCC(NC(=O)NCC(F)(F)F)CC1)=NO.
What is the InChIKey of 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IDCWYBKXXJNETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N5O2/c11-10(12,13)6-15-9(19)16-7-1-3-18(4-2-7)5-8(14)17-20/h7,20H,1-6H2,(H2,14,17)(H2,15,16,19).
What are the key properties of 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 297.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).