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

C22H38F6N6O2 — CID 140573616

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

N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine (PubChem CID 140573616) has the molecular formula C22H38F6N6O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine.

Molecular Properties

• Compound Name: N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine
• PubChem CID: 140573616
• Molecular Formula: C22H38F6N6O2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.30
• IUPAC Name: N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine
• SMILES: CC1CCC(CNC2NC(OCC(F)(F)F)NC(N3CCN(C4CCCC(C(F)(F)F)C4)CC3)N2)O1
• InChI: InChI=1S/C22H38F6N6O2/c1-14-5-6-17(36-14)12-29-18-30-19(32-20(31-18)35-13-21(23,24)25)34-9-7-33(8-10-34)16-4-2-3-15(11-16)22(26,27)28/h14-20,29-32H,2-13H2,1H3
• InChIKey: VSFGVVUNUDHUKS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 73.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?

The IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine (CID 140573616) is N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine.

What is the SMILES notation for N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?

The canonical SMILES for N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine is CC1CCC(CNC2NC(OCC(F)(F)F)NC(N3CCN(C4CCCC(C(F)(F)F)C4)CC3)N2)O1.

What is the InChIKey of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?

The InChIKey is VSFGVVUNUDHUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F6N6O2/c1-14-5-6-17(36-14)12-29-18-30-19(32-20(31-18)35-13-21(23,24)25)34-9-7-33(8-10-34)16-4-2-3-15(11-16)22(26,27)28/h14-20,29-32H,2-13H2,1H3.

What are the key properties of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine?

N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine has a molecular weight of 532.57 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)-6-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]-1,3,5-triazinan-2-amine is sourced from PubChem (CID 140573616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).