2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C21H26F2N4O — CID 155265904

IUPAC2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1(F)F
InChIInChI=1S/C21H26F2N4O/c22-21(23)11-14(6-7-17(21)24)18-26-19(27-28-18)20(8-9-20)12-25-16-10-15(16)13-4-2-1-3-5-13/h1-5,14-17,25H,6-12,24H2/t14?,15-,16+,17?/m0/s1
InChIKeyFFJSEHCXBSSYKZ-VUROTCPHSA-N
MW388.46 g/mol
LogP3.48
Rot. Bonds6

About 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 155265904) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID155265904
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1(F)F
InChIInChI=1S/C21H26F2N4O/c22-21(23)11-14(6-7-17(21)24)18-26-19(27-28-18)20(8-9-20)12-25-16-10-15(16)13-4-2-1-3-5-13/h1-5,14-17,25H,6-12,24H2/t14?,15-,16+,17?/m0/s1
InChIKeyFFJSEHCXBSSYKZ-VUROTCPHSA-N
XLogP3.48
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 155265904) is 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1(F)F.
What is the InChIKey of 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is FFJSEHCXBSSYKZ-VUROTCPHSA-N. The full InChI is InChI=1S/C21H26F2N4O/c22-21(23)11-14(6-7-17(21)24)18-26-19(27-28-18)20(8-9-20)12-25-16-10-15(16)13-4-2-1-3-5-13/h1-5,14-17,25H,6-12,24H2/t14?,15-,16+,17?/m0/s1.
What are the key properties of 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 388.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 155265904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).