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

C21H20ClF3N2O3 — CID 121387486

IUPAC[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCC2(c3ccccn3)CC2C1
InChIInChI=1S/C21H20ClF3N2O3/c22-16-11-14(4-5-17(16)29-9-10-30-21(23,24)25)19(28)27-8-6-20(12-15(20)13-27)18-3-1-2-7-26-18/h1-5,7,11,15H,6,8-10,12-13H2
InChIKeyWAYRXMSHXIAFIH-UHFFFAOYSA-N
MW440.85 g/mol
LogP4.45
Rot. Bonds6

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

[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (PubChem CID 121387486) has the molecular formula C21H20ClF3N2O3 and a molecular weight of 440.85 g/mol. Its IUPAC name is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
PubChem CID121387486
Molecular FormulaC21H20ClF3N2O3
Molecular Weight440.85 g/mol
Exact Mass440.11
IUPAC Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCC2(c3ccccn3)CC2C1
InChIInChI=1S/C21H20ClF3N2O3/c22-16-11-14(4-5-17(16)29-9-10-30-21(23,24)25)19(28)27-8-6-20(12-15(20)13-27)18-3-1-2-7-26-18/h1-5,7,11,15H,6,8-10,12-13H2
InChIKeyWAYRXMSHXIAFIH-UHFFFAOYSA-N
XLogP4.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 121387349
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
CID 121387622
[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
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 138473885
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(5-pyridin-2-yl-2-azabicyclo[3.1.1]heptan-2-yl)methanone
CID 138473916
[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
[(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
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 138473864
[(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
[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 150991519
[7a-(3-chloro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387674

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (CID 121387486) is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.
What is the SMILES notation for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The canonical SMILES for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is O=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCC2(c3ccccn3)CC2C1.
What is the InChIKey of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The InChIKey is WAYRXMSHXIAFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3/c22-16-11-14(4-5-17(16)29-9-10-30-21(23,24)25)19(28)27-8-6-20(12-15(20)13-27)18-3-1-2-7-26-18/h1-5,7,11,15H,6,8-10,12-13H2.
What are the key properties of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone has a molecular weight of 440.85 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is sourced from PubChem (CID 121387486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).