ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one

C18H27F3N4O2 — CID 171099987

IUPACethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one
SMILESCC.CCCOCCC(=O)N1C[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H21F3N4O2.C2H6/c1-2-6-25-7-4-14(24)23-10-13-12(23)3-5-22(13)15-20-8-11(9-21-15)16(17,18)19;1-2/h8-9,12-13H,2-7,10H2,1H3;1-2H3/t12-,13-;/m1./s1
InChIKeyPJLGBWDGIPYXLC-OJERSXHUSA-N
MW388.43 g/mol
LogP3.13
Rot. Bonds6

About ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one

ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one (PubChem CID 171099987) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one.

Molecular Properties

Compound Nameethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one
PubChem CID171099987
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Nameethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one
SMILESCC.CCCOCCC(=O)N1C[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H21F3N4O2.C2H6/c1-2-6-25-7-4-14(24)23-10-13-12(23)3-5-22(13)15-20-8-11(9-21-15)16(17,18)19;1-2/h8-9,12-13H,2-7,10H2,1H3;1-2H3/t12-,13-;/m1./s1
InChIKeyPJLGBWDGIPYXLC-OJERSXHUSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one?
The IUPAC name of ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one (CID 171099987) is ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one.
What is the SMILES notation for ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one?
The canonical SMILES for ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one is CC.CCCOCCC(=O)N1C[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one?
The InChIKey is PJLGBWDGIPYXLC-OJERSXHUSA-N. The full InChI is InChI=1S/C16H21F3N4O2.C2H6/c1-2-6-25-7-4-14(24)23-10-13-12(23)3-5-22(13)15-20-8-11(9-21-15)16(17,18)19;1-2/h8-9,12-13H,2-7,10H2,1H3;1-2H3/t12-,13-;/m1./s1.
What are the key properties of ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one?
ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one has a molecular weight of 388.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propoxy-1-[(1R,5R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]propan-1-one is sourced from PubChem (CID 171099987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).