4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine

C18H27F2N3O — CID 165156840

IUPAC4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine
SMILESCC(F)(F)c1cc([C@]23C[C@H]2CN(CCC2CCC(N)CC2)C3)no1
InChIInChI=1S/C18H27F2N3O/c1-17(19,20)16-8-15(22-24-16)18-9-13(18)10-23(11-18)7-6-12-2-4-14(21)5-3-12/h8,12-14H,2-7,9-11,21H2,1H3/t12?,13-,14?,18-/m0/s1
InChIKeyPKCBASRPKCSVRI-PFUNDNLVSA-N
MW339.43 g/mol
LogP3.27
Rot. Bonds5

About 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine

4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine (PubChem CID 165156840) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine
PubChem CID165156840
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine
SMILESCC(F)(F)c1cc([C@]23C[C@H]2CN(CCC2CCC(N)CC2)C3)no1
InChIInChI=1S/C18H27F2N3O/c1-17(19,20)16-8-15(22-24-16)18-9-13(18)10-23(11-18)7-6-12-2-4-14(21)5-3-12/h8,12-14H,2-7,9-11,21H2,1H3/t12?,13-,14?,18-/m0/s1
InChIKeyPKCBASRPKCSVRI-PFUNDNLVSA-N
XLogP3.27
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine with MolForge

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Related Compounds

N-[4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 156077256
N-[4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide
CID 156077332
N-[4-[2-[(1R,5R)-1-(5-ethyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 156077313
2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-cyclohexylacetamide
CID 40777334
N-[(1S,3S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-1-methylpiperidin-4-amine
CID 56774053
2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-cyclopropylacetamide
CID 26743248
trans-(1S,3S)-2,2-dimethyl-3-[[5-(piperidin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]cyclobutan-1-amine
CID 56774240
Tert-butyl 1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250511
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)isoxazole
CID 71250531
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-4-methyl-5-(trifluoromethyl)-1,2-oxazole
CID 71250535
3-(7-Azabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)-1,2-oxazole
CID 90736523
3-(5-Tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one
CID 91247065

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine?
The IUPAC name of 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine (CID 165156840) is 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine is CC(F)(F)c1cc([C@]23C[C@H]2CN(CCC2CCC(N)CC2)C3)no1.
What is the InChIKey of 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine?
The InChIKey is PKCBASRPKCSVRI-PFUNDNLVSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-17(19,20)16-8-15(22-24-16)18-9-13(18)10-23(11-18)7-6-12-2-4-14(21)5-3-12/h8,12-14H,2-7,9-11,21H2,1H3/t12?,13-,14?,18-/m0/s1.
What are the key properties of 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine?
4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine has a molecular weight of 339.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 165156840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).