6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H19F5N2O — CID 155324555

IUPAC6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CNC3CC4(C3)CC4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H19F5N2O/c23-21(24)12-20(21)8-14(9-20)28-10-13-6-16-17(18(7-13)22(25,26)27)11-29(19(16)30)15-4-2-1-3-5-15/h1-7,14,28H,8-12H2
InChIKeyZJTRGCKEAYPNDD-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.14
Rot. Bonds4

About 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324555) has the molecular formula C22H19F5N2O and a molecular weight of 422.40 g/mol. Its IUPAC name is 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324555
Molecular FormulaC22H19F5N2O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CNC3CC4(C3)CC4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H19F5N2O/c23-21(24)12-20(21)8-14(9-20)28-10-13-6-16-17(18(7-13)22(25,26)27)11-29(19(16)30)15-4-2-1-3-5-15/h1-7,14,28H,8-12H2
InChIKeyZJTRGCKEAYPNDD-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324555) is 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CNC3CC4(C3)CC4(F)F)cc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZJTRGCKEAYPNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O/c23-21(24)12-20(21)8-14(9-20)28-10-13-6-16-17(18(7-13)22(25,26)27)11-29(19(16)30)15-4-2-1-3-5-15/h1-7,14,28H,8-12H2.
What are the key properties of 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 422.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).