[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C15H18F3N3O — CID 56867363

IUPAC[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)13-5-12(19-20-13)14(22)21-6-10-8-1-2-9(4-3-8)11(10)7-21/h5,8-11H,1-4,6-7H2,(H,19,20)/t8?,9?,10-,11+
InChIKeyJHQBNPYYMIPGQA-HWACXVBKSA-N
MW313.32 g/mol
LogP2.94
Rot. Bonds1

About [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 56867363) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID56867363
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)13-5-12(19-20-13)14(22)21-6-10-8-1-2-9(4-3-8)11(10)7-21/h5,8-11H,1-4,6-7H2,(H,19,20)/t8?,9?,10-,11+
InChIKeyJHQBNPYYMIPGQA-HWACXVBKSA-N
XLogP2.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 56867363) is [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1.
What is the InChIKey of [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is JHQBNPYYMIPGQA-HWACXVBKSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)13-5-12(19-20-13)14(22)21-6-10-8-1-2-9(4-3-8)11(10)7-21/h5,8-11H,1-4,6-7H2,(H,19,20)/t8?,9?,10-,11+.
What are the key properties of [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 313.32 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 56867363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).