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

C21H18F4N6O — CID 75952652

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1CC2CCN(c3cccc(C(F)(F)F)n3)CC21
InChIInChI=1S/C21H18F4N6O/c22-15-4-1-3-14(19(15)31-26-8-9-27-31)20(32)30-11-13-7-10-29(12-16(13)30)18-6-2-5-17(28-18)21(23,24)25/h1-6,8-9,13,16H,7,10-12H2
InChIKeyDAYJKGFFLDEOFR-UHFFFAOYSA-N
MW446.41 g/mol
LogP3.17
Rot. Bonds3

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

[3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone (PubChem CID 75952652) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
PubChem CID75952652
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1CC2CCN(c3cccc(C(F)(F)F)n3)CC21
InChIInChI=1S/C21H18F4N6O/c22-15-4-1-3-14(19(15)31-26-8-9-27-31)20(32)30-11-13-7-10-29(12-16(13)30)18-6-2-5-17(28-18)21(23,24)25/h1-6,8-9,13,16H,7,10-12H2
InChIKeyDAYJKGFFLDEOFR-UHFFFAOYSA-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 [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone (CID 75952652) is [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1CC2CCN(c3cccc(C(F)(F)F)n3)CC21.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The InChIKey is DAYJKGFFLDEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O/c22-15-4-1-3-14(19(15)31-26-8-9-27-31)20(32)30-11-13-7-10-29(12-16(13)30)18-6-2-5-17(28-18)21(23,24)25/h1-6,8-9,13,16H,7,10-12H2.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[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 [3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone is sourced from PubChem (CID 75952652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).