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

C19H38ClF3N4O2 — CID 142295333

IUPAC1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane
SMILESCC.CC.CC(C)C1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C15H26ClF3N4O2.2C2H6/c1-8(2)11-7-12(16)22-13(21-11)23-14(24)20-9-3-5-10(6-4-9)25-15(17,18)19;2*1-2/h8-13,21-22H,3-7H2,1-2H3,(H2,20,23,24);2*1-2H3
InChIKeyBPVMYAHNEPEJEH-UHFFFAOYSA-N
MW446.99 g/mol
LogP4.64
Rot. Bonds4

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

1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane (PubChem CID 142295333) has the molecular formula C19H38ClF3N4O2 and a molecular weight of 446.99 g/mol. Its IUPAC name is 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane.

Molecular Properties

Compound Name1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane
PubChem CID142295333
Molecular FormulaC19H38ClF3N4O2
Molecular Weight446.99 g/mol
Exact Mass446.26
IUPAC Name1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane
SMILESCC.CC.CC(C)C1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C15H26ClF3N4O2.2C2H6/c1-8(2)11-7-12(16)22-13(21-11)23-14(24)20-9-3-5-10(6-4-9)25-15(17,18)19;2*1-2/h8-13,21-22H,3-7H2,1-2H3,(H2,20,23,24);2*1-2H3
InChIKeyBPVMYAHNEPEJEH-UHFFFAOYSA-N
XLogP4.64
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane?
The IUPAC name of 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane (CID 142295333) is 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane.
What is the SMILES notation for 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane?
The canonical SMILES for 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane is CC.CC.CC(C)C1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane?
The InChIKey is BPVMYAHNEPEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClF3N4O2.2C2H6/c1-8(2)11-7-12(16)22-13(21-11)23-14(24)20-9-3-5-10(6-4-9)25-15(17,18)19;2*1-2/h8-13,21-22H,3-7H2,1-2H3,(H2,20,23,24);2*1-2H3.
What are the key properties of 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane?
1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane has a molecular weight of 446.99 g/mol, XLogP of 4.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane is sourced from PubChem (CID 142295333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).