(2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one

C16H18F3N3O2 — CID 58997424

IUPAC(2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
SMILESNc1ccc(N2N[C@@H]3C4CCC(CC4)[C@]3(O)C2=O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)11-7-10(5-6-12(11)20)22-14(23)15(24)9-3-1-8(2-4-9)13(15)21-22/h5-9,13,21,24H,1-4,20H2/t8?,9?,13-,15-/m1/s1
InChIKeyMNBWADUWIYIWSZ-SPMUZYDJSA-N
MW341.33 g/mol
LogP2.06
Rot. Bonds1

About (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one

(2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one (PubChem CID 58997424) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one.

Molecular Properties

Compound Name(2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
PubChem CID58997424
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
SMILESNc1ccc(N2N[C@@H]3C4CCC(CC4)[C@]3(O)C2=O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)11-7-10(5-6-12(11)20)22-14(23)15(24)9-3-1-8(2-4-9)13(15)21-22/h5-9,13,21,24H,1-4,20H2/t8?,9?,13-,15-/m1/s1
InChIKeyMNBWADUWIYIWSZ-SPMUZYDJSA-N
XLogP2.06
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
The IUPAC name of (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one (CID 58997424) is (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one.
What is the SMILES notation for (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
The canonical SMILES for (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one is Nc1ccc(N2N[C@@H]3C4CCC(CC4)[C@]3(O)C2=O)cc1C(F)(F)F.
What is the InChIKey of (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
The InChIKey is MNBWADUWIYIWSZ-SPMUZYDJSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)11-7-10(5-6-12(11)20)22-14(23)15(24)9-3-1-8(2-4-9)13(15)21-22/h5-9,13,21,24H,1-4,20H2/t8?,9?,13-,15-/m1/s1.
What are the key properties of (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
(2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one has a molecular weight of 341.33 g/mol, XLogP of 2.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[4-amino-3-(trifluoromethyl)phenyl]-6-hydroxy-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one is sourced from PubChem (CID 58997424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).