[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C22H23F3N2O4 — CID 121387349

IUPAC[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccccn4)CC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-29-18-12-15(5-6-17(18)30-10-11-31-22(23,24)25)20(28)27-9-7-21(13-16(21)14-27)19-4-2-3-8-26-19/h2-6,8,12,16H,7,9-11,13-14H2,1H3/t16?,21-/m0/s1
InChIKeyXENBQPWOFGSSHQ-MRNPHLECSA-N
MW436.43 g/mol
LogP3.81
Rot. Bonds7

About [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 121387349) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID121387349
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccccn4)CC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-29-18-12-15(5-6-17(18)30-10-11-31-22(23,24)25)20(28)27-9-7-21(13-16(21)14-27)19-4-2-3-8-26-19/h2-6,8,12,16H,7,9-11,13-14H2,1H3/t16?,21-/m0/s1
InChIKeyXENBQPWOFGSSHQ-MRNPHLECSA-N
XLogP3.81
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.81
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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Related Compounds

[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387486
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138474007
[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387547
[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
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
CID 121387622
[(3aR,7aR)-7a-(6-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473963
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(7,7-difluoro-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 87055683
[(3aR,7aR)-7a-(4-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone;molecular hydrogen
CID 158179995
[(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 153321324
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 138473885
[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387383

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 121387349) is [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone is COc1cc(C(=O)N2CC[C@]3(c4ccccn4)CC3C2)ccc1OCCOC(F)(F)F.
What is the InChIKey of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is XENBQPWOFGSSHQ-MRNPHLECSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-29-18-12-15(5-6-17(18)30-10-11-31-22(23,24)25)20(28)27-9-7-21(13-16(21)14-27)19-4-2-3-8-26-19/h2-6,8,12,16H,7,9-11,13-14H2,1H3/t16?,21-/m0/s1.
What are the key properties of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 436.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 121387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).