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

C21H20ClF3N2O4 — CID 121387622

IUPAC[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCC2(c3ccccn3)COC2C1
InChIInChI=1S/C21H20ClF3N2O4/c22-15-11-14(4-5-16(15)29-9-10-31-21(23,24)25)19(28)27-8-6-20(13-30-18(20)12-27)17-3-1-2-7-26-17/h1-5,7,11,18H,6,8-10,12-13H2
InChIKeyVFMWEXQWWUAVLI-UHFFFAOYSA-N
MW456.85 g/mol
LogP3.83
Rot. Bonds6

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

[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone (PubChem CID 121387622) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
PubChem CID121387622
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCC2(c3ccccn3)COC2C1
InChIInChI=1S/C21H20ClF3N2O4/c22-15-11-14(4-5-16(15)29-9-10-31-21(23,24)25)19(28)27-8-6-20(13-30-18(20)12-27)17-3-1-2-7-26-17/h1-5,7,11,18H,6,8-10,12-13H2
InChIKeyVFMWEXQWWUAVLI-UHFFFAOYSA-N
XLogP3.83
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.83
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-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-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387486
[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
[(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
[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]-(5-pyridin-2-yl-2-azabicyclo[3.1.1]heptan-2-yl)methanone
CID 138473916
[(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
[(3aR,7aR)-7a-(6-methyl-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 138473956
[(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

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone?
The IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone (CID 121387622) is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone.
What is the SMILES notation for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone?
The canonical SMILES for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone is O=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCC2(c3ccccn3)COC2C1.
What is the InChIKey of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone?
The InChIKey is VFMWEXQWWUAVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c22-15-11-14(4-5-16(15)29-9-10-31-21(23,24)25)19(28)27-8-6-20(13-30-18(20)12-27)17-3-1-2-7-26-17/h1-5,7,11,18H,6,8-10,12-13H2.
What are the key properties of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone?
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone has a molecular weight of 456.85 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone is sourced from PubChem (CID 121387622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).