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

C17H30F6N6O — CID 140573588

IUPAC4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESFC(F)(F)COC1NC(NC2CCNCC2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C17H30F6N6O/c18-16(19,20)9-30-15-28-13(25-11-4-6-24-7-5-11)27-14(29-15)26-12-3-1-2-10(8-12)17(21,22)23/h10-15,24-29H,1-9H2
InChIKeyKSOOVXZTKAJACU-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.25
Rot. Bonds6

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

4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine (PubChem CID 140573588) has the molecular formula C17H30F6N6O and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
PubChem CID140573588
Molecular FormulaC17H30F6N6O
Molecular Weight448.46 g/mol
Exact Mass448.24
IUPAC Name4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESFC(F)(F)COC1NC(NC2CCNCC2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C17H30F6N6O/c18-16(19,20)9-30-15-28-13(25-11-4-6-24-7-5-11)27-14(29-15)26-12-3-1-2-10(8-12)17(21,22)23/h10-15,24-29H,1-9H2
InChIKeyKSOOVXZTKAJACU-UHFFFAOYSA-N
XLogP1.25
TPSA81.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine (CID 140573588) is 4-N-piperidin-4-yl-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-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is FC(F)(F)COC1NC(NC2CCNCC2)NC(NC2CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The InChIKey is KSOOVXZTKAJACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F6N6O/c18-16(19,20)9-30-15-28-13(25-11-4-6-24-7-5-11)27-14(29-15)26-12-3-1-2-10(8-12)17(21,22)23/h10-15,24-29H,1-9H2.
What are the key properties of 4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine has a molecular weight of 448.46 g/mol, XLogP of 1.25, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).