trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

C22H21F2N3O — CID 155266648

IUPACtrans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESFc1ccc(-c2nc(C3(CN[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)c(F)c1
InChIInChI=1S/C22H21F2N3O/c23-15-7-8-16(18(24)11-15)20-26-21(27-28-20)22(9-4-10-22)13-25-19-12-17(19)14-5-2-1-3-6-14/h1-3,5-8,11,17,19,25H,4,9-10,12-13H2/t17-,19+/m1/s1
InChIKeyQWXYOOPAZFNALZ-MJGOQNOKSA-N
MW381.43 g/mol
LogP4.58
Rot. Bonds6

About trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 155266648) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID155266648
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nametrans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESFc1ccc(-c2nc(C3(CN[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)c(F)c1
InChIInChI=1S/C22H21F2N3O/c23-15-7-8-16(18(24)11-15)20-26-21(27-28-20)22(9-4-10-22)13-25-19-12-17(19)14-5-2-1-3-6-14/h1-3,5-8,11,17,19,25H,4,9-10,12-13H2/t17-,19+/m1/s1
InChIKeyQWXYOOPAZFNALZ-MJGOQNOKSA-N
XLogP4.58
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (CID 155266648) is trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is Fc1ccc(-c2nc(C3(CN[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)c(F)c1.
What is the InChIKey of trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is QWXYOOPAZFNALZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H21F2N3O/c23-15-7-8-16(18(24)11-15)20-26-21(27-28-20)22(9-4-10-22)13-25-19-12-17(19)14-5-2-1-3-6-14/h1-3,5-8,11,17,19,25H,4,9-10,12-13H2/t17-,19+/m1/s1.
What are the key properties of trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 381.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-[[1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 155266648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).