1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

C21H31F3N2O2 — CID 69126841

IUPAC1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCC1CN(C(CC2(O)CCCCC2)c2cccc(OC(F)(F)F)c2)CC(C)N1
InChIInChI=1S/C21H31F3N2O2/c1-15-13-26(14-16(2)25-15)19(12-20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3
InChIKeyWJCKOWCEGCAAKA-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.39
Rot. Bonds5

About 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 69126841) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID69126841
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCC1CN(C(CC2(O)CCCCC2)c2cccc(OC(F)(F)F)c2)CC(C)N1
InChIInChI=1S/C21H31F3N2O2/c1-15-13-26(14-16(2)25-15)19(12-20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3
InChIKeyWJCKOWCEGCAAKA-UHFFFAOYSA-N
XLogP4.39
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853648
1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol
CID 162603450
ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036937
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
1-[2-(4-propan-2-ylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036674
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723
1-[(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine
CID 171310343
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853712
2-(3-methoxypyrrolidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104696
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 69126841) is 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is CC1CN(C(CC2(O)CCCCC2)c2cccc(OC(F)(F)F)c2)CC(C)N1.
What is the InChIKey of 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is WJCKOWCEGCAAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-15-13-26(14-16(2)25-15)19(12-20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 400.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 69126841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).