5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C25H24F3N3O2 — CID 67250108

IUPAC5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(N(C)C)nc2C)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C25H24F3N3O2/c1-15-11-18(21-9-10-22(30(3)4)29-16(21)2)12-19-14-31(24(32)23(15)19)13-17-5-7-20(8-6-17)33-25(26,27)28/h5-12H,13-14H2,1-4H3
InChIKeySBGQRFXYZGOAGK-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.49
Rot. Bonds5

About 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 67250108) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID67250108
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(N(C)C)nc2C)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C25H24F3N3O2/c1-15-11-18(21-9-10-22(30(3)4)29-16(21)2)12-19-14-31(24(32)23(15)19)13-17-5-7-20(8-6-17)33-25(26,27)28/h5-12H,13-14H2,1-4H3
InChIKeySBGQRFXYZGOAGK-UHFFFAOYSA-N
XLogP5.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 67250108) is 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(-c2ccc(N(C)C)nc2C)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is SBGQRFXYZGOAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-15-11-18(21-9-10-22(30(3)4)29-16(21)2)12-19-14-31(24(32)23(15)19)13-17-5-7-20(8-6-17)33-25(26,27)28/h5-12H,13-14H2,1-4H3.
What are the key properties of 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 455.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 67250108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).