4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine

C23H40F6N6O — CID 140573731

IUPAC4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3CCCCC3C(F)(F)F)CC2)N1
InChIInChI=1S/C23H40F6N6O/c1-2-36-21-32-19(30-16-7-5-6-15(14-16)22(24,25)26)31-20(33-21)35-12-10-34(11-13-35)18-9-4-3-8-17(18)23(27,28)29/h15-21,30-33H,2-14H2,1H3
InChIKeyIVTRFRRMJMAMNZ-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.11
Rot. Bonds6

About 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine

4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine (PubChem CID 140573731) has the molecular formula C23H40F6N6O and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine
PubChem CID140573731
Molecular FormulaC23H40F6N6O
Molecular Weight530.60 g/mol
Exact Mass530.32
IUPAC Name4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3CCCCC3C(F)(F)F)CC2)N1
InChIInChI=1S/C23H40F6N6O/c1-2-36-21-32-19(30-16-7-5-6-15(14-16)22(24,25)26)31-20(33-21)35-12-10-34(11-13-35)18-9-4-3-8-17(18)23(27,28)29/h15-21,30-33H,2-14H2,1H3
InChIKeyIVTRFRRMJMAMNZ-UHFFFAOYSA-N
XLogP3.11
TPSA63.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?
The IUPAC name of 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine (CID 140573731) is 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine.
What is the SMILES notation for 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?
The canonical SMILES for 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine is CCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3CCCCC3C(F)(F)F)CC2)N1.
What is the InChIKey of 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?
The InChIKey is IVTRFRRMJMAMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F6N6O/c1-2-36-21-32-19(30-16-7-5-6-15(14-16)22(24,25)26)31-20(33-21)35-12-10-34(11-13-35)18-9-4-3-8-17(18)23(27,28)29/h15-21,30-33H,2-14H2,1H3.
What are the key properties of 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?
4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine has a molecular weight of 530.60 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-6-[4-[2-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine is sourced from PubChem (CID 140573731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).