2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone

C25H46F3N7O2 — CID 140573845

IUPAC2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone
SMILESCN(C)C1CCCC(NC2NC(OCC(F)(F)F)NC(N3CCN(C(=O)CC4CCCCC4)CC3)N2)C1
InChIInChI=1S/C25H46F3N7O2/c1-33(2)20-10-6-9-19(16-20)29-22-30-23(32-24(31-22)37-17-25(26,27)28)35-13-11-34(12-14-35)21(36)15-18-7-4-3-5-8-18/h18-20,22-24,29-32H,3-17H2,1-2H3
InChIKeyCFFDALQPFNDJKD-UHFFFAOYSA-N
MW533.68 g/mol
LogP1.78
Rot. Bonds8

About 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone

2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone (PubChem CID 140573845) has the molecular formula C25H46F3N7O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone
PubChem CID140573845
Molecular FormulaC25H46F3N7O2
Molecular Weight533.68 g/mol
Exact Mass533.37
IUPAC Name2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone
SMILESCN(C)C1CCCC(NC2NC(OCC(F)(F)F)NC(N3CCN(C(=O)CC4CCCCC4)CC3)N2)C1
InChIInChI=1S/C25H46F3N7O2/c1-33(2)20-10-6-9-19(16-20)29-22-30-23(32-24(31-22)37-17-25(26,27)28)35-13-11-34(12-14-35)21(36)15-18-7-4-3-5-8-18/h18-20,22-24,29-32H,3-17H2,1-2H3
InChIKeyCFFDALQPFNDJKD-UHFFFAOYSA-N
XLogP1.78
TPSA84.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4,4-difluoro-N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]piperidine-1-carboxamide
CID 24901403
N-[2-[3,5-bis(trifluoromethyl)cyclohexyl]ethyl]-2-cyclohexyl-2-[4-(1,3-diazinan-2-yl)piperazin-1-yl]-N-methylacetamide
CID 140448555
N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide
CID 140573652
4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide
CID 140573678
1-[4-[4-Ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone
CID 140573680
[4-[4-Ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 140573738
2-cyclohexyl-2-[4-(1,3-diazinan-2-yl)piperazin-1-yl]-N-methyl-N-[2-[3-methyl-5-(trifluoromethyl)cyclohexyl]ethyl]acetamide
CID 141879777
N-[[3,5-bis(trifluoromethyl)cyclohexyl]methyl]-2-cyclohexyl-2-[4-(piperidin-2-ylamino)piperidin-1-yl]acetamide
CID 145815456
2-[4-[acetyl(piperidin-2-yl)amino]piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)cyclohexyl]methyl]-2-cyclohexylacetamide
CID 145815520
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-(2,2,3,3-tetrafluoropropyl)piperazine-1-carboxamide
CID 86952573
4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
CID 147318651
4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide
CID 170716280

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone (CID 140573845) is 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone is CN(C)C1CCCC(NC2NC(OCC(F)(F)F)NC(N3CCN(C(=O)CC4CCCCC4)CC3)N2)C1.
What is the InChIKey of 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone?
The InChIKey is CFFDALQPFNDJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F3N7O2/c1-33(2)20-10-6-9-19(16-20)29-22-30-23(32-24(31-22)37-17-25(26,27)28)35-13-11-34(12-14-35)21(36)15-18-7-4-3-5-8-18/h18-20,22-24,29-32H,3-17H2,1-2H3.
What are the key properties of 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone?
2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone has a molecular weight of 533.68 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 140573845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).