6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H19F5N2O — CID 155324494

IUPAC6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCC4C(C3)C4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H19F5N2O/c23-21(24)17-6-7-28(12-19(17)21)10-13-8-15-16(18(9-13)22(25,26)27)11-29(20(15)30)14-4-2-1-3-5-14/h1-5,8-9,17,19H,6-7,10-12H2
InChIKeyBRSUKNFGGPUGFG-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.95
Rot. Bonds3

About 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324494) has the molecular formula C22H19F5N2O and a molecular weight of 422.40 g/mol. Its IUPAC name is 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324494
Molecular FormulaC22H19F5N2O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCC4C(C3)C4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H19F5N2O/c23-21(24)17-6-7-28(12-19(17)21)10-13-8-15-16(18(9-13)22(25,26)27)11-29(20(15)30)14-4-2-1-3-5-14/h1-5,8-9,17,19H,6-7,10-12H2
InChIKeyBRSUKNFGGPUGFG-UHFFFAOYSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
(3,4-Dimethylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1012371
2-[4-[4-(2,3-Difluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 145993896
5-(4-(2-Fluorophenyl)piperazine-1-carbonyl)-2-(p-tolyl)isoindoline-1,3-dione
CID 1263070
3-Oxo-2-(4-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 24937702
2-[4-(4-Phenylpiperazin-1-yl)butyl]isoindolin-1-one
CID 42625354
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide
CID 44547724
3-Oxo-2-(3-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 46230562
2-[[4-[2-(4-Phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469698
2-[[4-[2-[4-(2,4-Difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469755
2-[[4-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469871
2-[[4-[2-[4-[2-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469873

Frequently Asked Questions

What is the IUPAC name of 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324494) is 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CN3CCC4C(C3)C4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BRSUKNFGGPUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O/c23-21(24)17-6-7-28(12-19(17)21)10-13-8-15-16(18(9-13)22(25,26)27)11-29(20(15)30)14-4-2-1-3-5-14/h1-5,8-9,17,19H,6-7,10-12H2.
What are the key properties of 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 422.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).