[4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone

C22H40F3N7O2 — CID 140573738

IUPAC[4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C(=O)C3CCCNC3)CC2)N1
InChIInChI=1S/C22H40F3N7O2/c1-2-34-21-29-19(27-17-7-3-6-16(13-17)22(23,24)25)28-20(30-21)32-11-9-31(10-12-32)18(33)15-5-4-8-26-14-15/h15-17,19-21,26-30H,2-14H2,1H3
InChIKeyBCJDBZSUGLGKBX-UHFFFAOYSA-N
MW491.60 g/mol
LogP0.51
Rot. Bonds6

About [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone

[4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone (PubChem CID 140573738) has the molecular formula C22H40F3N7O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone.

Molecular Properties

Compound Name[4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone
PubChem CID140573738
Molecular FormulaC22H40F3N7O2
Molecular Weight491.60 g/mol
Exact Mass491.32
IUPAC Name[4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C(=O)C3CCCNC3)CC2)N1
InChIInChI=1S/C22H40F3N7O2/c1-2-34-21-29-19(27-17-7-3-6-16(13-17)22(23,24)25)28-20(30-21)32-11-9-31(10-12-32)18(33)15-5-4-8-26-14-15/h15-17,19-21,26-30H,2-14H2,1H3
InChIKeyBCJDBZSUGLGKBX-UHFFFAOYSA-N
XLogP0.51
TPSA92.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone with MolForge

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Related Compounds

1-[4-[4-Ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone
CID 140573680
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
4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
CID 140573712
2-Cyclohexyl-1-[4-[4-[[3-(dimethylamino)cyclohexyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]piperazin-1-yl]ethanone
CID 140573845
3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 144642125
6-(2,2-difluoroethoxy)-N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]piperidine-3-carboxamide
CID 145739284
N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-6-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide
CID 145739364
9-(4,4-Difluorocyclohexyl)-2,3-dimethyl-7-morpholin-4-yl-1,2,3,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrimidin-4-one
CID 177152032

Frequently Asked Questions

What is the IUPAC name of [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone?
The IUPAC name of [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone (CID 140573738) is [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone.
What is the SMILES notation for [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone?
The canonical SMILES for [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone is CCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN(C(=O)C3CCCNC3)CC2)N1.
What is the InChIKey of [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone?
The InChIKey is BCJDBZSUGLGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F3N7O2/c1-2-34-21-29-19(27-17-7-3-6-16(13-17)22(23,24)25)28-20(30-21)32-11-9-31(10-12-32)18(33)15-5-4-8-26-14-15/h15-17,19-21,26-30H,2-14H2,1H3.
What are the key properties of [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone?
[4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone has a molecular weight of 491.60 g/mol, XLogP of 0.51, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-ethoxy-6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazinan-2-yl]piperazin-1-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 140573738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).