4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine

C18H32F6N6O — CID 140573621

IUPAC4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESFC(F)(F)COC1NC(NCC2CCCCN2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C18H32F6N6O/c19-17(20,21)10-31-16-29-14(26-9-13-5-1-2-7-25-13)28-15(30-16)27-12-6-3-4-11(8-12)18(22,23)24/h11-16,25-30H,1-10H2
InChIKeyXLONZPUMGVXJRZ-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.64
Rot. Bonds7

About 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine

4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine (PubChem CID 140573621) has the molecular formula C18H32F6N6O and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
PubChem CID140573621
Molecular FormulaC18H32F6N6O
Molecular Weight462.48 g/mol
Exact Mass462.25
IUPAC Name4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESFC(F)(F)COC1NC(NCC2CCCCN2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C18H32F6N6O/c19-17(20,21)10-31-16-29-14(26-9-13-5-1-2-7-25-13)28-15(30-16)27-12-6-3-4-11(8-12)18(22,23)24/h11-16,25-30H,1-10H2
InChIKeyXLONZPUMGVXJRZ-UHFFFAOYSA-N
XLogP1.64
TPSA81.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine (CID 140573621) is 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine.
What is the SMILES notation for 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is FC(F)(F)COC1NC(NCC2CCCCN2)NC(NC2CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The InChIKey is XLONZPUMGVXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F6N6O/c19-17(20,21)10-31-16-29-14(26-9-13-5-1-2-7-25-13)28-15(30-16)27-12-6-3-4-11(8-12)18(22,23)24/h11-16,25-30H,1-10H2.
What are the key properties of 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine has a molecular weight of 462.48 g/mol, XLogP of 1.64, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).