1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

C21H31F3N2O2 — CID 11177055

IUPAC1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCC1CN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC(C)N1
InChIInChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)10-4-3-5-11-20)17-6-8-18(9-7-17)28-21(22,23)24/h6-9,15-16,19,25,27H,3-5,10-14H2,1-2H3
InChIKeyXWKWNAZJQUMBLY-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.05
Rot. Bonds5

About 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 11177055) 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)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID11177055
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCC1CN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC(C)N1
InChIInChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)10-4-3-5-11-20)17-6-8-18(9-7-17)28-21(22,23)24/h6-9,15-16,19,25,27H,3-5,10-14H2,1-2H3
InChIKeyXWKWNAZJQUMBLY-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 11177055) is 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is CC1CN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC(C)N1.
What is the InChIKey of 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is XWKWNAZJQUMBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)10-4-3-5-11-20)17-6-8-18(9-7-17)28-21(22,23)24/h6-9,15-16,19,25,27H,3-5,10-14H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
1-[2-(3,5-dimethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 400.49 g/mol, XLogP of 4.05, 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)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 11177055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).