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

C19H37F3N6O — CID 140573760

IUPAC6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESCCOC1NC(NCCC2CCCCN2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C19H37F3N6O/c1-2-29-18-27-16(24-11-9-14-7-3-4-10-23-14)26-17(28-18)25-15-8-5-6-13(12-15)19(20,21)22/h13-18,23-28H,2-12H2,1H3
InChIKeyPFVNILUWPCAZKS-UHFFFAOYSA-N
MW422.54 g/mol
LogP1.49
Rot. Bonds8

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

6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine (PubChem CID 140573760) has the molecular formula C19H37F3N6O and a molecular weight of 422.54 g/mol. Its IUPAC name is 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
PubChem CID140573760
Molecular FormulaC19H37F3N6O
Molecular Weight422.54 g/mol
Exact Mass422.30
IUPAC Name6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
SMILESCCOC1NC(NCCC2CCCCN2)NC(NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C19H37F3N6O/c1-2-29-18-27-16(24-11-9-14-7-3-4-10-23-14)26-17(28-18)25-15-8-5-6-13(12-15)19(20,21)22/h13-18,23-28H,2-12H2,1H3
InChIKeyPFVNILUWPCAZKS-UHFFFAOYSA-N
XLogP1.49
TPSA81.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine (CID 140573760) is 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine.
What is the SMILES notation for 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is CCOC1NC(NCCC2CCCCN2)NC(NC2CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
The InChIKey is PFVNILUWPCAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3N6O/c1-2-29-18-27-16(24-11-9-14-7-3-4-10-23-14)26-17(28-18)25-15-8-5-6-13(12-15)19(20,21)22/h13-18,23-28H,2-12H2,1H3.
What are the key properties of 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine?
6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine has a molecular weight of 422.54 g/mol, XLogP of 1.49, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-(2-piperidin-2-ylethyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).