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

C22H30F2N2O2 — CID 166854238

IUPAC[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H30F2N2O2/c23-16-7-10-19(24)18(12-16)14-5-8-17(9-6-14)28-13-21-20(25)2-1-11-26(21)22(27)15-3-4-15/h7,10,12,14-15,17,20-21H,1-6,8-9,11,13,25H2/t14?,17?,20-,21-/m0/s1
InChIKeyBTNCIPHLLHGZBZ-VECJGYGSSA-N
MW392.49 g/mol
LogP3.74
Rot. Bonds5

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

[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 166854238) has the molecular formula C22H30F2N2O2 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID166854238
Molecular FormulaC22H30F2N2O2
Molecular Weight392.49 g/mol
Exact Mass392.23
IUPAC Name[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H30F2N2O2/c23-16-7-10-19(24)18(12-16)14-5-8-17(9-6-14)28-13-21-20(25)2-1-11-26(21)22(27)15-3-4-15/h7,10,12,14-15,17,20-21H,1-6,8-9,11,13,25H2/t14?,17?,20-,21-/m0/s1
InChIKeyBTNCIPHLLHGZBZ-VECJGYGSSA-N
XLogP3.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2R,3S)-3-amino-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854133
[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854390
methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 166854002
[3-amino-2-[(4-methylcyclohexyl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854080
[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854183
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310310
[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 166854371
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
1-[3-amino-2-[[4-fluoro-4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854235
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone (CID 166854238) is [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone is N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is BTNCIPHLLHGZBZ-VECJGYGSSA-N. The full InChI is InChI=1S/C22H30F2N2O2/c23-16-7-10-19(24)18(12-16)14-5-8-17(9-6-14)28-13-21-20(25)2-1-11-26(21)22(27)15-3-4-15/h7,10,12,14-15,17,20-21H,1-6,8-9,11,13,25H2/t14?,17?,20-,21-/m0/s1.
What are the key properties of [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 392.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 166854238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).