[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone

C21H29F2N3O2 — CID 166854371

IUPAC[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESN[C@H]1CCCN(C(=O)[C@@H]2C[C@@H]2F)[C@H]1COC1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H29F2N3O2/c22-16-4-1-2-6-19(16)25-10-7-14(8-11-25)28-13-20-18(24)5-3-9-26(20)21(27)15-12-17(15)23/h1-2,4,6,14-15,17-18,20H,3,5,7-13,24H2/t15-,17+,18+,20+/m1/s1
InChIKeyUAAWQKGCWSPFQB-HYJFEMIMSA-N
MW393.48 g/mol
LogP2.49
Rot. Bonds5

About [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone

[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (PubChem CID 166854371) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
PubChem CID166854371
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESN[C@H]1CCCN(C(=O)[C@@H]2C[C@@H]2F)[C@H]1COC1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H29F2N3O2/c22-16-4-1-2-6-19(16)25-10-7-14(8-11-25)28-13-20-18(24)5-3-9-26(20)21(27)15-12-17(15)23/h1-2,4,6,14-15,17-18,20H,3,5,7-13,24H2/t15-,17+,18+,20+/m1/s1
InChIKeyUAAWQKGCWSPFQB-HYJFEMIMSA-N
XLogP2.49
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854183
[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854390
N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
CID 130310275
(2-aminocyclopentyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 64823960
methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
2-[4-(cyclopropylmethoxy)piperidin-1-yl]-6-fluorobenzamide
CID 136569056
1-[(2R,3S)-3-amino-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-1-yl]ethanone
CID 166854328
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
[3-amino-2-[(4-methylcyclohexyl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854080
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119826971
1-(2-fluorophenyl)-4-methoxypiperidine
CID 15403847
2-adamantyl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 51191557

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The IUPAC name of [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (CID 166854371) is [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is N[C@H]1CCCN(C(=O)[C@@H]2C[C@@H]2F)[C@H]1COC1CCN(c2ccccc2F)CC1.
What is the InChIKey of [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The InChIKey is UAAWQKGCWSPFQB-HYJFEMIMSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c22-16-4-1-2-6-19(16)25-10-7-14(8-11-25)28-13-20-18(24)5-3-9-26(20)21(27)15-12-17(15)23/h1-2,4,6,14-15,17-18,20H,3,5,7-13,24H2/t15-,17+,18+,20+/m1/s1.
What are the key properties of [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone has a molecular weight of 393.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 166854371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).