[4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H21F3N6O2 — CID 150453523

About [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 150453523) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 150453523
• Molecular Formula: C22H21F3N6O2
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.17
• IUPAC Name: [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COc1ccc(C(=O)N2C[C@H]3C[C@@H](Nc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)c1
• InChI: InChI=1S/C22H21F3N6O2/c1-33-15-3-4-16(18(10-15)31-27-6-7-28-31)21(32)30-12-13-8-17(19(30)9-13)29-20-5-2-14(11-26-20)22(23,24)25/h2-7,10-11,13,17,19H,8-9,12H2,1H3,(H,26,29)/t13-,17+,19-/m0/s1
• InChIKey: HOHRMAVSONSSNI-IRWQIABSSA-N
• XLogP: 3.40
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 150453523) is [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(C(=O)N2C[C@H]3C[C@@H](Nc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)c1.

What is the InChIKey of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is HOHRMAVSONSSNI-IRWQIABSSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-33-15-3-4-16(18(10-15)31-27-6-7-28-31)21(32)30-12-13-8-17(19(30)9-13)29-20-5-2-14(11-26-20)22(23,24)25/h2-7,10-11,13,17,19H,8-9,12H2,1H3,(H,26,29)/t13-,17+,19-/m0/s1.

What are the key properties of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 150453523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).