(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

C21H31F3N2O2 — CID 69257380

IUPAC(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCNC1CCN(C2CCCC[C@]2(O)CCc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N2O2/c1-25-17-9-13-26(14-10-17)19-7-2-3-11-20(19,27)12-8-16-5-4-6-18(15-16)28-21(22,23)24/h4-6,15,17,19,25,27H,2-3,7-14H2,1H3/t19?,20-/m0/s1
InChIKeyNEMJFAWLXDHRNS-ANYOKISRSA-N
MW400.49 g/mol
LogP3.88
Rot. Bonds6

About (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 69257380) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID69257380
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCNC1CCN(C2CCCC[C@]2(O)CCc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N2O2/c1-25-17-9-13-26(14-10-17)19-7-2-3-11-20(19,27)12-8-16-5-4-6-18(15-16)28-21(22,23)24/h4-6,15,17,19,25,27H,2-3,7-14H2,1H3/t19?,20-/m0/s1
InChIKeyNEMJFAWLXDHRNS-ANYOKISRSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 86600412
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
3-cyclopentyl-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane
CID 173110524
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
[1-[[3-(trifluoromethoxy)phenyl]methylamino]cyclopentyl]methanol
CID 103740393
1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 69257380) is (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is CNC1CCN(C2CCCC[C@]2(O)CCc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is NEMJFAWLXDHRNS-ANYOKISRSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-25-17-9-13-26(14-10-17)19-7-2-3-11-20(19,27)12-8-16-5-4-6-18(15-16)28-21(22,23)24/h4-6,15,17,19,25,27H,2-3,7-14H2,1H3/t19?,20-/m0/s1.
What are the key properties of (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 400.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 69257380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).