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

C22H40ClF3N6O — CID 140573714

IUPAC4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3CCC(Cl)CC3)CC2)N1
InChIInChI=1S/C22H40ClF3N6O/c1-2-33-21-29-19(27-17-5-3-4-15(14-17)22(24,25)26)28-20(30-21)32-12-10-31(11-13-32)18-8-6-16(23)7-9-18/h15-21,27-30H,2-14H2,1H3
InChIKeyNAIDAHMHKIRSEV-UHFFFAOYSA-N
MW497.05 g/mol
LogP2.53
Rot. Bonds6

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

4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine (PubChem CID 140573714) has the molecular formula C22H40ClF3N6O and a molecular weight of 497.05 g/mol. Its IUPAC name is 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine.

Molecular Properties

Compound Name4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
PubChem CID140573714
Molecular FormulaC22H40ClF3N6O
Molecular Weight497.05 g/mol
Exact Mass496.29
IUPAC Name4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3CCC(Cl)CC3)CC2)N1
InChIInChI=1S/C22H40ClF3N6O/c1-2-33-21-29-19(27-17-5-3-4-15(14-17)22(24,25)26)28-20(30-21)32-12-10-31(11-13-32)18-8-6-16(23)7-9-18/h15-21,27-30H,2-14H2,1H3
InChIKeyNAIDAHMHKIRSEV-UHFFFAOYSA-N
XLogP2.53
TPSA63.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.05
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The IUPAC name of 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine (CID 140573714) is 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine.
What is the SMILES notation for 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The canonical SMILES for 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine is CCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C3CCC(Cl)CC3)CC2)N1.
What is the InChIKey of 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
The InChIKey is NAIDAHMHKIRSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40ClF3N6O/c1-2-33-21-29-19(27-17-5-3-4-15(14-17)22(24,25)26)28-20(30-21)32-12-10-31(11-13-32)18-8-6-16(23)7-9-18/h15-21,27-30H,2-14H2,1H3.
What are the key properties of 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine?
4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine has a molecular weight of 497.05 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorocyclohexyl)piperazin-1-yl]-6-ethoxy-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine is sourced from PubChem (CID 140573714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).