1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone

C21H29F3N2O2 — CID 166990634

IUPAC1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3N2O2/c1-14(27)26-11-3-6-19(25)20(26)13-28-18-9-7-15(8-10-18)16-4-2-5-17(12-16)21(22,23)24/h2,4-5,12,15,18-20H,3,6-11,13,25H2,1H3/t15?,18?,19-,20-/m0/s1
InChIKeyKWWOZCAUEGYSBW-YIGDWTTGSA-N
MW398.47 g/mol
LogP4.09
Rot. Bonds4

About 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone

1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 166990634) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID166990634
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3N2O2/c1-14(27)26-11-3-6-19(25)20(26)13-28-18-9-7-15(8-10-18)16-4-2-5-17(12-16)21(22,23)24/h2,4-5,12,15,18-20H,3,6-11,13,25H2,1H3/t15?,18?,19-,20-/m0/s1
InChIKeyKWWOZCAUEGYSBW-YIGDWTTGSA-N
XLogP4.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854083
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
1-[(2R,3S)-3-amino-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-1-yl]ethanone
CID 166854328
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
3-amino-N-ethyl-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166854020
(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990420
(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421
(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 166854386
butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane
CID 163370217
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239
[(2R,3S)-3-amino-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854133

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone (CID 166990634) is 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is KWWOZCAUEGYSBW-YIGDWTTGSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-14(27)26-11-3-6-19(25)20(26)13-28-18-9-7-15(8-10-18)16-4-2-5-17(12-16)21(22,23)24/h2,4-5,12,15,18-20H,3,6-11,13,25H2,1H3/t15?,18?,19-,20-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 398.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166990634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).