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

C22H42F3N7O — CID 140573712

IUPAC4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(CC3CCCNC3)CC2)N1
InChIInChI=1S/C22H42F3N7O/c1-2-33-21-29-19(27-18-7-3-6-17(13-18)22(23,24)25)28-20(30-21)32-11-9-31(10-12-32)15-16-5-4-8-26-14-16/h16-21,26-30H,2-15H2,1H3
InChIKeyHLYLXPOYISTJII-UHFFFAOYSA-N
MW477.62 g/mol
LogP0.98
Rot. Bonds7

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

4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine (PubChem CID 140573712) has the molecular formula C22H42F3N7O and a molecular weight of 477.62 g/mol. Its IUPAC name is 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
PubChem CID140573712
Molecular FormulaC22H42F3N7O
Molecular Weight477.62 g/mol
Exact Mass477.34
IUPAC Name4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(CC3CCCNC3)CC2)N1
InChIInChI=1S/C22H42F3N7O/c1-2-33-21-29-19(27-18-7-3-6-17(13-18)22(23,24)25)28-20(30-21)32-11-9-31(10-12-32)15-16-5-4-8-26-14-16/h16-21,26-30H,2-15H2,1H3
InChIKeyHLYLXPOYISTJII-UHFFFAOYSA-N
XLogP0.98
TPSA75.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

6-ethoxy-4-N-(3-morpholin-4-ylpropyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
CID 140573587
4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
CID 140573588
4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
CID 140573606
4-(4-fluorocyclohexyl)-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-amine
CID 140573607
4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
CID 140573621
CID 140573630
CID 140573630
4-ethoxy-6-(piperidin-4-ylmethoxy)-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
CID 140573648
1-[4-[4-Ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone
CID 140573680
6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
CID 140573683
2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
CID 140573713
4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
CID 140573714
4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine
CID 140573731

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The IUPAC name of 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine (CID 140573712) is 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine.
What is the SMILES notation for 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The canonical SMILES for 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine is CCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(CC3CCCNC3)CC2)N1.
What is the InChIKey of 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The InChIKey is HLYLXPOYISTJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42F3N7O/c1-2-33-21-29-19(27-18-7-3-6-17(13-18)22(23,24)25)28-20(30-21)32-11-9-31(10-12-32)15-16-5-4-8-26-14-16/h16-21,26-30H,2-15H2,1H3.
What are the key properties of 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine has a molecular weight of 477.62 g/mol, XLogP of 0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine is sourced from PubChem (CID 140573712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).