2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide

C21H16F4N2O4 — CID 155416989

IUPAC2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide
SMILESCOc1c(F)cccc1Oc1ccc(C(F)(F)F)cc1C(=O)NC1=CC2OC2NC=C1
InChIInChI=1S/C21H16F4N2O4/c1-29-18-14(22)3-2-4-16(18)30-15-6-5-11(21(23,24)25)9-13(15)19(28)27-12-7-8-26-20-17(10-12)31-20/h2-10,17,20,26H,1H3,(H,27,28)
InChIKeySREHWJBMLQHKDL-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.10
Rot. Bonds5

About 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide

2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide (PubChem CID 155416989) has the molecular formula C21H16F4N2O4 and a molecular weight of 436.36 g/mol. Its IUPAC name is 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide
PubChem CID155416989
Molecular FormulaC21H16F4N2O4
Molecular Weight436.36 g/mol
Exact Mass436.10
IUPAC Name2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide
SMILESCOc1c(F)cccc1Oc1ccc(C(F)(F)F)cc1C(=O)NC1=CC2OC2NC=C1
InChIInChI=1S/C21H16F4N2O4/c1-29-18-14(22)3-2-4-16(18)30-15-6-5-11(21(23,24)25)9-13(15)19(28)27-12-7-8-26-20-17(10-12)31-20/h2-10,17,20,26H,1H3,(H,27,28)
InChIKeySREHWJBMLQHKDL-UHFFFAOYSA-N
XLogP4.10
TPSA72.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide;2-(2-fluoro-6-methoxyphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide;2-(2-methoxy-4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide
CID 158539711
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
2-(2-chlorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide
CID 152995096
2-(4-chloro-2-fluorophenoxy)-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)benzamide
CID 78323102
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 162595656
3-fluoro-N-(4-fluorophenyl)-2-methoxybenzamide
CID 175986233
methyl 5-[[2-(2,4-dimethoxyphenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 90315046
2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
N-(2-hydroxy-1,2-dihydropyridin-4-yl)-4-(trifluoromethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide
CID 155416976
N-[2-amino-4-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 16775181
N-(3-amino-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361312

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide (CID 155416989) is 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide is COc1c(F)cccc1Oc1ccc(C(F)(F)F)cc1C(=O)NC1=CC2OC2NC=C1.
What is the InChIKey of 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is SREHWJBMLQHKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O4/c1-29-18-14(22)3-2-4-16(18)30-15-6-5-11(21(23,24)25)9-13(15)19(28)27-12-7-8-26-20-17(10-12)31-20/h2-10,17,20,26H,1H3,(H,27,28).
What are the key properties of 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide?
2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 436.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155416989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).