1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone

C21H30F2N2O3 — CID 166854239

IUPAC1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(N)C1COC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H30F2N2O3/c1-27-13-21(26)25-8-2-3-19(24)20(25)12-28-18-6-4-14(5-7-18)15-9-16(22)11-17(23)10-15/h9-11,14,18-20H,2-8,12-13,24H2,1H3
InChIKeyJKQNQSTYMRCBNP-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.97
Rot. Bonds6

About 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone

1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 166854239) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID166854239
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC Name1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(N)C1COC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H30F2N2O3/c1-27-13-21(26)25-8-2-3-19(24)20(25)12-28-18-6-4-14(5-7-18)15-9-16(22)11-17(23)10-15/h9-11,14,18-20H,2-8,12-13,24H2,1H3
InChIKeyJKQNQSTYMRCBNP-UHFFFAOYSA-N
XLogP2.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 166854002
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854083
methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 166854386
[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854238
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
(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-(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
[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854390

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone (CID 166854239) is 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC(N)C1COC1CCC(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is JKQNQSTYMRCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-27-13-21(26)25-8-2-3-19(24)20(25)12-28-18-6-4-14(5-7-18)15-9-16(22)11-17(23)10-15/h9-11,14,18-20H,2-8,12-13,24H2,1H3.
What are the key properties of 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone?
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 396.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 166854239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).