[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone

C21H18F4N6O — CID 52915685

IUPAC[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2CCN(c3cccc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C21H18F4N6O/c22-14-4-5-16(31-26-7-8-27-31)15(10-14)20(32)30-11-13-6-9-29(12-17(13)30)19-3-1-2-18(28-19)21(23,24)25/h1-5,7-8,10,13,17H,6,9,11-12H2/t13-,17-/m1/s1
InChIKeyZDZQWBZVNPMBHS-CXAGYDPISA-N
MW446.41 g/mol
LogP3.17
Rot. Bonds3

About [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone

[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone (PubChem CID 52915685) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
PubChem CID52915685
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2CCN(c3cccc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C21H18F4N6O/c22-14-4-5-16(31-26-7-8-27-31)15(10-14)20(32)30-11-13-6-9-29(12-17(13)30)19-3-1-2-18(28-19)21(23,24)25/h1-5,7-8,10,13,17H,6,9,11-12H2/t13-,17-/m1/s1
InChIKeyZDZQWBZVNPMBHS-CXAGYDPISA-N
XLogP3.17
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone (CID 52915685) is [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The canonical SMILES for [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone is O=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2CCN(c3cccc(C(F)(F)F)n3)C[C@H]21.
What is the InChIKey of [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The InChIKey is ZDZQWBZVNPMBHS-CXAGYDPISA-N. The full InChI is InChI=1S/C21H18F4N6O/c22-14-4-5-16(31-26-7-8-27-31)15(10-14)20(32)30-11-13-6-9-29(12-17(13)30)19-3-1-2-18(28-19)21(23,24)25/h1-5,7-8,10,13,17H,6,9,11-12H2/t13-,17-/m1/s1.
What are the key properties of [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone has a molecular weight of 446.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone is sourced from PubChem (CID 52915685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).