[3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H21F3N6O — CID 86270754

IUPAC[3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cccc(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)c1-n1nccn1
InChIInChI=1S/C22H21F3N6O/c1-13-3-2-4-16(20(13)31-27-7-8-28-31)21(32)30-12-14-9-17(18(30)10-14)29-19-6-5-15(11-26-19)22(23,24)25/h2-8,11,14,17-18H,9-10,12H2,1H3,(H,26,29)
InChIKeyTWMWEJVSFZPUFN-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.70
Rot. Bonds4

About [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270754) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86270754
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name[3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cccc(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)c1-n1nccn1
InChIInChI=1S/C22H21F3N6O/c1-13-3-2-4-16(20(13)31-27-7-8-28-31)21(32)30-12-14-9-17(18(30)10-14)29-19-6-5-15(11-26-19)22(23,24)25/h2-8,11,14,17-18H,9-10,12H2,1H3,(H,26,29)
InChIKeyTWMWEJVSFZPUFN-UHFFFAOYSA-N
XLogP3.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270754) is [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cccc(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)c1-n1nccn1.
What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is TWMWEJVSFZPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13-3-2-4-16(20(13)31-27-7-8-28-31)21(32)30-12-14-9-17(18(30)10-14)29-19-6-5-15(11-26-19)22(23,24)25/h2-8,11,14,17-18H,9-10,12H2,1H3,(H,26,29).
What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 442.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).