1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

C21H31F3N2O2 — CID 11155708

IUPAC1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCN[C@H]1CCCN(CC(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C21H31F3N2O2/c1-25-17-8-6-12-26(14-17)15-19(20(27)10-3-2-4-11-20)16-7-5-9-18(13-16)28-21(22,23)24/h5,7,9,13,17,19,25,27H,2-4,6,8,10-12,14-15H2,1H3/t17-,19?/m0/s1
InChIKeyXNDAHPPCSQVTJJ-KKFHFHRHSA-N
MW400.49 g/mol
LogP4.05
Rot. Bonds6

About 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 11155708) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID11155708
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCN[C@H]1CCCN(CC(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C21H31F3N2O2/c1-25-17-8-6-12-26(14-17)15-19(20(27)10-3-2-4-11-20)16-7-5-9-18(13-16)28-21(22,23)24/h5,7,9,13,17,19,25,27H,2-4,6,8,10-12,14-15H2,1H3/t17-,19?/m0/s1
InChIKeyXNDAHPPCSQVTJJ-KKFHFHRHSA-N
XLogP4.05
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

Analyze 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[(1S)-2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 24894910
Piperidine-1-carboxamide, 21j
CID 44143394
Piperidine-1-carboxamide, 21p
CID 44143399
(-)-1-{(1S)-2-(4-Methylpiperazin-1-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl}cyclohexanol Dihydrocholoride
CID 11574574
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44578056
1-(2-(Dimethylamino)-1-(3-methoxyphenyl)ethyl)cyclohexanol
CID 13520317
1-[2-(4-Methylpiperazin-1-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 16660020
1-[2-(4-Methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 24894791
1-{(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl}cyclohexanol Dihydrochloride
CID 24894904
1-{(1R)-2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl}cyclohexanol Dihydrochloride
CID 24894908
1-{2-Piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl}cyclohexanol Dihydrochloride
CID 24895013
1-{(1R)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl}cyclohexanol Dihydrochloride
CID 24895128

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 11155708) is 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is CN[C@H]1CCCN(CC(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)C1.
What is the InChIKey of 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is XNDAHPPCSQVTJJ-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-25-17-8-6-12-26(14-17)15-19(20(27)10-3-2-4-11-20)16-7-5-9-18(13-16)28-21(22,23)24/h5,7,9,13,17,19,25,27H,2-4,6,8,10-12,14-15H2,1H3/t17-,19?/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 400.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 11155708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).