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

C21H31F3N2O2 — CID 86600412

IUPAC2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCN[C@H]1CCCN(C2CCCCC2(O)C(C)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H31F3N2O2/c1-15(16-7-5-9-18(13-16)28-21(22,23)24)20(27)11-4-3-10-19(20)26-12-6-8-17(14-26)25-2/h5,7,9,13,15,17,19,25,27H,3-4,6,8,10-12,14H2,1-2H3/t15?,17-,19?,20?/m0/s1
InChIKeyNSJSJHNDNYUMND-HNNYVNQUSA-N
MW400.49 g/mol
LogP4.05
Rot. Bonds5

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

2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 86600412) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID86600412
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCN[C@H]1CCCN(C2CCCCC2(O)C(C)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H31F3N2O2/c1-15(16-7-5-9-18(13-16)28-21(22,23)24)20(27)11-4-3-10-19(20)26-12-6-8-17(14-26)25-2/h5,7,9,13,15,17,19,25,27H,3-4,6,8,10-12,14H2,1-2H3/t15?,17-,19?,20?/m0/s1
InChIKeyNSJSJHNDNYUMND-HNNYVNQUSA-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

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

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Related Compounds

2-[(3S)-3-(dimethylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 142686132
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
2-[(3R)-3-aminopyrrolidin-1-yl]-1-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 142686174
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[2-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 69257380
2-(cyclopentylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104720
(2,2-dimethylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 107188677
(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-(4-propan-2-ylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036674
N-methyl-1-(2-methylcyclopentyl)-1-[3-(trifluoromethoxy)phenyl]methanamine
CID 107188682
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide
CID 140763290

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 86600412) is 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is CN[C@H]1CCCN(C2CCCCC2(O)C(C)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is NSJSJHNDNYUMND-HNNYVNQUSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-15(16-7-5-9-18(13-16)28-21(22,23)24)20(27)11-4-3-10-19(20)26-12-6-8-17(14-26)25-2/h5,7,9,13,15,17,19,25,27H,3-4,6,8,10-12,14H2,1-2H3/t15?,17-,19?,20?/m0/s1.
What are the key properties of 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(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 2-[(3S)-3-(methylamino)piperidin-1-yl]-1-[1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 86600412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).