1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol

C24H35F3N2O2 — CID 162603450

IUPAC1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol
SMILESC[C@@H]1CN(C2CC2C(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)C[C@H](C)N1C
InChIInChI=1S/C24H35F3N2O2/c1-16-14-29(15-17(2)28(16)3)21-13-20(21)22(23(30)10-5-4-6-11-23)18-8-7-9-19(12-18)31-24(25,26)27/h7-9,12,16-17,20-22,30H,4-6,10-11,13-15H2,1-3H3/t16-,17+,20?,21?,22?
InChIKeyJPSZEWFRVBFUCO-RNKVRGMHSA-N
MW440.55 g/mol
LogP4.78
Rot. Bonds5

About 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol

1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol (PubChem CID 162603450) has the molecular formula C24H35F3N2O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol
PubChem CID162603450
Molecular FormulaC24H35F3N2O2
Molecular Weight440.55 g/mol
Exact Mass440.27
IUPAC Name1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol
SMILESC[C@@H]1CN(C2CC2C(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)C[C@H](C)N1C
InChIInChI=1S/C24H35F3N2O2/c1-16-14-29(15-17(2)28(16)3)21-13-20(21)22(23(30)10-5-4-6-11-23)18-8-7-9-19(12-18)31-24(25,26)27/h7-9,12,16-17,20-22,30H,4-6,10-11,13-15H2,1-3H3/t16-,17+,20?,21?,22?
InChIKeyJPSZEWFRVBFUCO-RNKVRGMHSA-N
XLogP4.78
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723
1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853712
1-[2-(4-propan-2-ylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036674
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
1-[2-(3,5-dimethylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 69126841
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036937
(3R)-3-methyl-1-[(1R)-3-(4-piperidin-1-ylpiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]propyl]cyclopentan-1-ol
CID 143037697
4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91309542
(2R)-2-(1-hydroxycyclohexyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 129386366
1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 69128368

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol (CID 162603450) is 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol is C[C@@H]1CN(C2CC2C(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)C[C@H](C)N1C.
What is the InChIKey of 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol?
The InChIKey is JPSZEWFRVBFUCO-RNKVRGMHSA-N. The full InChI is InChI=1S/C24H35F3N2O2/c1-16-14-29(15-17(2)28(16)3)21-13-20(21)22(23(30)10-5-4-6-11-23)18-8-7-9-19(12-18)31-24(25,26)27/h7-9,12,16-17,20-22,30H,4-6,10-11,13-15H2,1-3H3/t16-,17+,20?,21?,22?.
What are the key properties of 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol?
1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol has a molecular weight of 440.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 162603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).