[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H18F4N4O2 — CID 90445450

IUPAC[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H18F4N4O2/c23-15-3-1-2-14(19(15)20-27-8-9-32-20)21(31)30-13-5-6-17(30)16(10-13)29-18-7-4-12(11-28-18)22(24,25)26/h1-4,7-9,11,13,16-17H,5-6,10H2,(H,28,29)
InChIKeyAUPLZOQZDSWMDR-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.75
Rot. Bonds4

About [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445450) has the molecular formula C22H18F4N4O2 and a molecular weight of 446.40 g/mol. Its IUPAC name is [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445450
Molecular FormulaC22H18F4N4O2
Molecular Weight446.40 g/mol
Exact Mass446.14
IUPAC Name[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H18F4N4O2/c23-15-3-1-2-14(19(15)20-27-8-9-32-20)21(31)30-13-5-6-17(30)16(10-13)29-18-7-4-12(11-28-18)22(24,25)26/h1-4,7-9,11,13,16-17H,5-6,10H2,(H,28,29)
InChIKeyAUPLZOQZDSWMDR-UHFFFAOYSA-N
XLogP4.75
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445450) is [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is AUPLZOQZDSWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O2/c23-15-3-1-2-14(19(15)20-27-8-9-32-20)21(31)30-13-5-6-17(30)16(10-13)29-18-7-4-12(11-28-18)22(24,25)26/h1-4,7-9,11,13,16-17H,5-6,10H2,(H,28,29).
What are the key properties of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 446.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).