6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H19F5N2O — CID 155324633

IUPAC6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CNC3CC4C(C3)C4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H19F5N2O/c23-21(24)18-8-13(9-19(18)21)28-10-12-6-15-16(17(7-12)22(25,26)27)11-29(20(15)30)14-4-2-1-3-5-14/h1-7,13,18-19,28H,8-11H2
InChIKeyBGOSHWFFVAMKNT-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.00
Rot. Bonds4

About 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324633) has the molecular formula C22H19F5N2O and a molecular weight of 422.40 g/mol. Its IUPAC name is 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324633
Molecular FormulaC22H19F5N2O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CNC3CC4C(C3)C4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H19F5N2O/c23-21(24)18-8-13(9-19(18)21)28-10-12-6-15-16(17(7-12)22(25,26)27)11-29(20(15)30)14-4-2-1-3-5-14/h1-7,13,18-19,28H,8-11H2
InChIKeyBGOSHWFFVAMKNT-UHFFFAOYSA-N
XLogP5.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
N-Cyclopropyl-4-Methyl-3-(2'-Oxo-1',2'-Dihydrospiro[cyclopentane-1,3'-Indol]-6'-Yl)benzamide
CID 44251218
N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,1'-cyclohexane]-6-yl)benzamide
CID 44250342
n-(3-Methylphenyl)-2-[4-(1-oxo-2,3-dihydro-1h-isoindol-4-yl)phenyl]acetamide
CID 5329883
2-[2,4-bis(trifluoromethyl)phenyl]-N-[3-(6-oxo-1H-pyridin-2-yl)prop-2-ynyl]-N-phenylacetamide
CID 168286396
N-(4-Methylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 5157141
N-(4-Ethylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 9551006
2-Cyclohexyl-3-oxo-N-[4-(propan-2-YL)phenyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990938
2-Cyclohexyl-N-(2,6-dimethylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 24793556
5-fluoro-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11532105
3-Oxo-2-(4-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 24937702

Frequently Asked Questions

What is the IUPAC name of 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324633) is 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CNC3CC4C(C3)C4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BGOSHWFFVAMKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O/c23-21(24)18-8-13(9-19(18)21)28-10-12-6-15-16(17(7-12)22(25,26)27)11-29(20(15)30)14-4-2-1-3-5-14/h1-7,13,18-19,28H,8-11H2.
What are the key properties of 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 422.40 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).