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

C19H38F3N7O — CID 140573713

IUPAC2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESCN(C)C1CCCC(NC2NC(NCC3CCCCN3)NC(OCC(F)(F)F)N2)C1
InChIInChI=1S/C19H38F3N7O/c1-29(2)15-8-5-7-13(10-15)25-17-26-16(24-11-14-6-3-4-9-23-14)27-18(28-17)30-12-19(20,21)22/h13-18,23-28H,3-12H2,1-2H3
InChIKeyYFCCXTAORCDZER-UHFFFAOYSA-N
MW437.56 g/mol
LogP0.39
Rot. Bonds8

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

2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (PubChem CID 140573713) has the molecular formula C19H38F3N7O and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
PubChem CID140573713
Molecular FormulaC19H38F3N7O
Molecular Weight437.56 g/mol
Exact Mass437.31
IUPAC Name2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESCN(C)C1CCCC(NC2NC(NCC3CCCCN3)NC(OCC(F)(F)F)N2)C1
InChIInChI=1S/C19H38F3N7O/c1-29(2)15-8-5-7-13(10-15)25-17-26-16(24-11-14-6-3-4-9-23-14)27-18(28-17)30-12-19(20,21)22/h13-18,23-28H,3-12H2,1-2H3
InChIKeyYFCCXTAORCDZER-UHFFFAOYSA-N
XLogP0.39
TPSA84.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (CID 140573713) is 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is CN(C)C1CCCC(NC2NC(NCC3CCCCN3)NC(OCC(F)(F)F)N2)C1.
What is the InChIKey of 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The InChIKey is YFCCXTAORCDZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38F3N7O/c1-29(2)15-8-5-7-13(10-15)25-17-26-16(24-11-14-6-3-4-9-23-14)27-18(28-17)30-12-19(20,21)22/h13-18,23-28H,3-12H2,1-2H3.
What are the key properties of 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine has a molecular weight of 437.56 g/mol, XLogP of 0.39, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)cyclohexyl]-4-N-(piperidin-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).