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

C21H31FN2O2 — CID 166854083

IUPAC1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2cccc(CF)c2)CC1
InChIInChI=1S/C21H31FN2O2/c1-15(25)24-11-3-6-20(23)21(24)14-26-19-9-7-17(8-10-19)18-5-2-4-16(12-18)13-22/h2,4-5,12,17,19-21H,3,6-11,13-14,23H2,1H3/t17?,19?,20-,21-/m0/s1
InChIKeyIVWNCWOVDWFVCN-BOWFFMLLSA-N
MW362.49 g/mol
LogP3.54
Rot. Bonds5

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

1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 166854083) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID166854083
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2cccc(CF)c2)CC1
InChIInChI=1S/C21H31FN2O2/c1-15(25)24-11-3-6-20(23)21(24)14-26-19-9-7-17(8-10-19)18-5-2-4-16(12-18)13-22/h2,4-5,12,17,19-21H,3,6-11,13-14,23H2,1H3/t17?,19?,20-,21-/m0/s1
InChIKeyIVWNCWOVDWFVCN-BOWFFMLLSA-N
XLogP3.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
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
(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
3-amino-N-ethyl-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166854020
1-[3-amino-2-[[4-fluoro-4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854235
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone (CID 166854083) is 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2cccc(CF)c2)CC1.
What is the InChIKey of 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is IVWNCWOVDWFVCN-BOWFFMLLSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-15(25)24-11-3-6-20(23)21(24)14-26-19-9-7-17(8-10-19)18-5-2-4-16(12-18)13-22/h2,4-5,12,17,19-21H,3,6-11,13-14,23H2,1H3/t17?,19?,20-,21-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 362.49 g/mol, XLogP of 3.54, 5 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-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166854083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).