[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone

C22H23F3N2O4 — CID 138474017

IUPAC[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4ccccn4)CO[C@H]3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-15-12-16(5-6-17(15)29-10-11-31-22(23,24)25)20(28)27-9-7-21(14-30-19(21)13-27)18-4-2-3-8-26-18/h2-6,8,12,19H,7,9-11,13-14H2,1H3/t19-,21-/m0/s1
InChIKeyCTNZUCCZGLBRHA-FPOVZHCZSA-N
MW436.43 g/mol
LogP3.49
Rot. Bonds6

About [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone

[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 138474017) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID138474017
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4ccccn4)CO[C@H]3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-15-12-16(5-6-17(15)29-10-11-31-22(23,24)25)20(28)27-9-7-21(14-30-19(21)13-27)18-4-2-3-8-26-18/h2-6,8,12,19H,7,9-11,13-14H2,1H3/t19-,21-/m0/s1
InChIKeyCTNZUCCZGLBRHA-FPOVZHCZSA-N
XLogP3.49
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone (CID 138474017) is [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone is Cc1cc(C(=O)N2CC[C@@]3(c4ccccn4)CO[C@H]3C2)ccc1OCCOC(F)(F)F.
What is the InChIKey of [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is CTNZUCCZGLBRHA-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-15-12-16(5-6-17(15)29-10-11-31-22(23,24)25)20(28)27-9-7-21(14-30-19(21)13-27)18-4-2-3-8-26-18/h2-6,8,12,19H,7,9-11,13-14H2,1H3/t19-,21-/m0/s1.
What are the key properties of [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone?
[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 436.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 138474017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).