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

C22H20F3N5O2 — CID 90412450

IUPAC[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c1-n1nccn1
InChIInChI=1S/C22H20F3N5O2/c1-13-3-2-4-16(20(13)30-27-9-10-28-30)21(31)29-15-6-7-17(29)18(11-15)32-19-8-5-14(12-26-19)22(23,24)25/h2-5,8-10,12,15,17-18H,6-7,11H2,1H3/t15-,17+,18-/m1/s1
InChIKeyOHAXDQZMZUQSPO-BPQIPLTHSA-N
MW443.43 g/mol
LogP3.81
Rot. Bonds4

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

[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412450) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412450
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c1-n1nccn1
InChIInChI=1S/C22H20F3N5O2/c1-13-3-2-4-16(20(13)30-27-9-10-28-30)21(31)29-15-6-7-17(29)18(11-15)32-19-8-5-14(12-26-19)22(23,24)25/h2-5,8-10,12,15,17-18H,6-7,11H2,1H3/t15-,17+,18-/m1/s1
InChIKeyOHAXDQZMZUQSPO-BPQIPLTHSA-N
XLogP3.81
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412450) is [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c1-n1nccn1.
What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is OHAXDQZMZUQSPO-BPQIPLTHSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13-3-2-4-16(20(13)30-27-9-10-28-30)21(31)29-15-6-7-17(29)18(11-15)32-19-8-5-14(12-26-19)22(23,24)25/h2-5,8-10,12,15,17-18H,6-7,11H2,1H3/t15-,17+,18-/m1/s1.
What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 443.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).