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

C21H19F3N6O2 — CID 90412752

IUPAC[4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-2-4-15(17(8-12)30-27-6-7-28-30)19(31)29-14-3-5-16(29)18(9-14)32-20-25-10-13(11-26-20)21(22,23)24/h2,4,6-8,10-11,14,16,18H,3,5,9H2,1H3/t14-,16+,18-/m1/s1
InChIKeyNDDLOCRSSAJNFP-UWWQBHOKSA-N
MW444.42 g/mol
LogP3.21
Rot. Bonds4

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

[4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412752) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [4-methyl-2-(triazol-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[4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412752
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name[4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-2-4-15(17(8-12)30-27-6-7-28-30)19(31)29-14-3-5-16(29)18(9-14)32-20-25-10-13(11-26-20)21(22,23)24/h2,4,6-8,10-11,14,16,18H,3,5,9H2,1H3/t14-,16+,18-/m1/s1
InChIKeyNDDLOCRSSAJNFP-UWWQBHOKSA-N
XLogP3.21
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(triazol-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412752) is [4-methyl-2-(triazol-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 [4-methyl-2-(triazol-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1.
What is the InChIKey of [4-methyl-2-(triazol-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 NDDLOCRSSAJNFP-UWWQBHOKSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12-2-4-15(17(8-12)30-27-6-7-28-30)19(31)29-14-3-5-16(29)18(9-14)32-20-25-10-13(11-26-20)21(22,23)24/h2,4,6-8,10-11,14,16,18H,3,5,9H2,1H3/t14-,16+,18-/m1/s1.
What are the key properties of [4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[4-methyl-2-(triazol-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 444.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(triazol-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 90412752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).