ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

C21H33F3N2O2 — CID 143036937

IUPACethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCC.OC1([C@H](CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C19H27F3N2O2.C2H6/c20-19(21,22)26-16-6-4-5-15(13-16)17(14-24-11-9-23-10-12-24)18(25)7-2-1-3-8-18;1-2/h4-6,13,17,23,25H,1-3,7-12,14H2;1-2H3/t17-;/m1./s1
InChIKeyRRTYWANBMXTIKQ-UNTBIKODSA-N
MW402.50 g/mol
LogP4.30
Rot. Bonds5

About ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 143036937) has the molecular formula C21H33F3N2O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Nameethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID143036937
Molecular FormulaC21H33F3N2O2
Molecular Weight402.50 g/mol
Exact Mass402.25
IUPAC Nameethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCC.OC1([C@H](CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C19H27F3N2O2.C2H6/c20-19(21,22)26-16-6-4-5-15(13-16)17(14-24-11-9-23-10-12-24)18(25)7-2-1-3-8-18;1-2/h4-6,13,17,23,25H,1-3,7-12,14H2;1-2H3/t17-;/m1./s1
InChIKeyRRTYWANBMXTIKQ-UNTBIKODSA-N
XLogP4.30
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-piperazin-1-yl-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 11176215
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
1-[2-piperazin-1-yl-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]cyclobutan-1-ol;dihydrochloride
CID 68852208
1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 59701176
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]-2-(trifluoromethoxy)phenol
CID 59701186
1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 174520237
1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853712
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
1-[1-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 68855014
1-[1-(3-ethenylphenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 11232276
4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride
CID 162309702

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 143036937) is ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is CC.OC1([C@H](CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1.
What is the InChIKey of ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is RRTYWANBMXTIKQ-UNTBIKODSA-N. The full InChI is InChI=1S/C19H27F3N2O2.C2H6/c20-19(21,22)26-16-6-4-5-15(13-16)17(14-24-11-9-23-10-12-24)18(25)7-2-1-3-8-18;1-2/h4-6,13,17,23,25H,1-3,7-12,14H2;1-2H3/t17-;/m1./s1.
What are the key properties of ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 402.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 143036937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).