ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C13H19F3N4O — CID 177183508

IUPACethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC.O=C(N1CC2C[C@H]1CN2CC(F)(F)F)n1ccnc1
InChIInChI=1S/C11H13F3N4O.C2H6/c12-11(13,14)6-17-4-9-3-8(17)5-18(9)10(19)16-2-1-15-7-16;1-2/h1-2,7-9H,3-6H2;1-2H3/t8?,9-;/m0./s1
InChIKeyKDCSPLWTUKMDOI-MTFPJWTKSA-N
MW304.32 g/mol
LogP2.20
Rot. Bonds1

About ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 177183508) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Nameethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID177183508
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Nameethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC.O=C(N1CC2C[C@H]1CN2CC(F)(F)F)n1ccnc1
InChIInChI=1S/C11H13F3N4O.C2H6/c12-11(13,14)6-17-4-9-3-8(17)5-18(9)10(19)16-2-1-15-7-16;1-2/h1-2,7-9H,3-6H2;1-2H3/t8?,9-;/m0./s1
InChIKeyKDCSPLWTUKMDOI-MTFPJWTKSA-N
XLogP2.20
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 177183508) is ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CC.O=C(N1CC2C[C@H]1CN2CC(F)(F)F)n1ccnc1.
What is the InChIKey of ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is KDCSPLWTUKMDOI-MTFPJWTKSA-N. The full InChI is InChI=1S/C11H13F3N4O.C2H6/c12-11(13,14)6-17-4-9-3-8(17)5-18(9)10(19)16-2-1-15-7-16;1-2/h1-2,7-9H,3-6H2;1-2H3/t8?,9-;/m0./s1.
What are the key properties of ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 304.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 177183508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).