1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

C15H28F3N5O3 — CID 152888749

IUPAC1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC(C)C1CC(NO)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C15H28F3N5O3/c1-8(2)11-7-12(23-25)21-13(20-11)22-14(24)19-9-3-5-10(6-4-9)26-15(16,17)18/h8-13,20-21,23,25H,3-7H2,1-2H3,(H2,19,22,24)
InChIKeyTVEMBBSIEXMGQG-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.33
Rot. Bonds5

About 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 152888749) has the molecular formula C15H28F3N5O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID152888749
Molecular FormulaC15H28F3N5O3
Molecular Weight383.42 g/mol
Exact Mass383.21
IUPAC Name1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC(C)C1CC(NO)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C15H28F3N5O3/c1-8(2)11-7-12(23-25)21-13(20-11)22-14(24)19-9-3-5-10(6-4-9)26-15(16,17)18/h8-13,20-21,23,25H,3-7H2,1-2H3,(H2,19,22,24)
InChIKeyTVEMBBSIEXMGQG-UHFFFAOYSA-N
XLogP1.33
TPSA106.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 152888749) is 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CC(C)C1CC(NO)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is TVEMBBSIEXMGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O3/c1-8(2)11-7-12(23-25)21-13(20-11)22-14(24)19-9-3-5-10(6-4-9)26-15(16,17)18/h8-13,20-21,23,25H,3-7H2,1-2H3,(H2,19,22,24).
What are the key properties of 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 383.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxyamino)-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 152888749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).