[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H19F3N4O3 — CID 90413658

IUPAC[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1
InChIInChI=1S/C22H19F3N4O3/c1-12-3-2-4-15(18(12)19-26-7-8-31-19)20(30)29-14-5-6-16(29)17(9-14)32-21-27-10-13(11-28-21)22(23,24)25/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3/t14-,16+,17-/m1/s1
InChIKeyCDTXUNLNXCQQSD-HYVNUMGLSA-N
MW444.41 g/mol
LogP4.28
Rot. Bonds4

About [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90413658) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90413658
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1
InChIInChI=1S/C22H19F3N4O3/c1-12-3-2-4-15(18(12)19-26-7-8-31-19)20(30)29-14-5-6-16(29)17(9-14)32-21-27-10-13(11-28-21)22(23,24)25/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3/t14-,16+,17-/m1/s1
InChIKeyCDTXUNLNXCQQSD-HYVNUMGLSA-N
XLogP4.28
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90413658) is [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1.
What is the InChIKey of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is CDTXUNLNXCQQSD-HYVNUMGLSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-12-3-2-4-15(18(12)19-26-7-8-31-19)20(30)29-14-5-6-16(29)17(9-14)32-21-27-10-13(11-28-21)22(23,24)25/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3/t14-,16+,17-/m1/s1.
What are the key properties of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 444.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90413658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).