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

C23H44F3N7O — CID 140573683

IUPAC6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESCCOC1NC(NC2CCN(CC3CCCCN3)CC2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C23H44F3N7O/c1-2-34-22-31-20(28-17-9-12-33(13-10-17)15-19-7-3-4-11-27-19)30-21(32-22)29-18-8-5-6-16(14-18)23(24,25)26/h16-22,27-32H,2-15H2,1H3
InChIKeyZWBPXVSPRVIJOB-UHFFFAOYSA-N
MW491.65 g/mol
LogP1.56
Rot. Bonds8

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

6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine (PubChem CID 140573683) has the molecular formula C23H44F3N7O and a molecular weight of 491.65 g/mol. Its IUPAC name is 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
PubChem CID140573683
Molecular FormulaC23H44F3N7O
Molecular Weight491.65 g/mol
Exact Mass491.36
IUPAC Name6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESCCOC1NC(NC2CCN(CC3CCCCN3)CC2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C23H44F3N7O/c1-2-34-22-31-20(28-17-9-12-33(13-10-17)15-19-7-3-4-11-27-19)30-21(32-22)29-18-8-5-6-16(14-18)23(24,25)26/h16-22,27-32H,2-15H2,1H3
InChIKeyZWBPXVSPRVIJOB-UHFFFAOYSA-N
XLogP1.56
TPSA84.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 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) is 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine.
What is the SMILES notation for 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is CCOC1NC(NC2CCN(CC3CCCCN3)CC2)NC(NC2CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The InChIKey is ZWBPXVSPRVIJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44F3N7O/c1-2-34-22-31-20(28-17-9-12-33(13-10-17)15-19-7-3-4-11-27-19)30-21(32-22)29-18-8-5-6-16(14-18)23(24,25)26/h16-22,27-32H,2-15H2,1H3.
What are the key properties of 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine has a molecular weight of 491.65 g/mol, XLogP of 1.56, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-[1-(piperidin-2-ylmethyl)piperidin-4-yl]-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).