4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine

C22H43F3N8O — CID 140573772

IUPAC4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3NC(C)CC(C)N3)CC2)N1
InChIInChI=1S/C22H43F3N8O/c1-4-34-21-30-18(28-17-7-5-6-16(13-17)22(23,24)25)29-20(31-21)33-10-8-32(9-11-33)19-26-14(2)12-15(3)27-19/h14-21,26-31H,4-13H2,1-3H3
InChIKeyAYIXCUPXDWBSEY-UHFFFAOYSA-N
MW492.64 g/mol
LogP0.63
Rot. Bonds6

About 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine

4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine (PubChem CID 140573772) has the molecular formula C22H43F3N8O and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine.

Molecular Properties

Compound Name4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
PubChem CID140573772
Molecular FormulaC22H43F3N8O
Molecular Weight492.64 g/mol
Exact Mass492.35
IUPAC Name4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3NC(C)CC(C)N3)CC2)N1
InChIInChI=1S/C22H43F3N8O/c1-4-34-21-30-18(28-17-7-5-6-16(13-17)22(23,24)25)29-20(31-21)33-10-8-32(9-11-33)19-26-14(2)12-15(3)27-19/h14-21,26-31H,4-13H2,1-3H3
InChIKeyAYIXCUPXDWBSEY-UHFFFAOYSA-N
XLogP0.63
TPSA87.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The IUPAC name of 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine (CID 140573772) is 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine.
What is the SMILES notation for 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The canonical SMILES for 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine is CCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3NC(C)CC(C)N3)CC2)N1.
What is the InChIKey of 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The InChIKey is AYIXCUPXDWBSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43F3N8O/c1-4-34-21-30-18(28-17-7-5-6-16(13-17)22(23,24)25)29-20(31-21)33-10-8-32(9-11-33)19-26-14(2)12-15(3)27-19/h14-21,26-31H,4-13H2,1-3H3.
What are the key properties of 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine has a molecular weight of 492.64 g/mol, XLogP of 0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-dimethyl-1,3-diazinan-2-yl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine is sourced from PubChem (CID 140573772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).