7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C22H17F3N2O2 — CID 11625440

IUPAC7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccncc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C22H17F3N2O2/c1-14-10-17(16-6-8-26-9-7-16)11-18-13-27(21(28)20(14)18)12-15-2-4-19(5-3-15)29-22(23,24)25/h2-11H,12-13H2,1H3
InChIKeyWZEKOCUDUFCNAT-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.11
Rot. Bonds4

About 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 11625440) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID11625440
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccncc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C22H17F3N2O2/c1-14-10-17(16-6-8-26-9-7-16)11-18-13-27(21(28)20(14)18)12-15-2-4-19(5-3-15)29-22(23,24)25/h2-11H,12-13H2,1H3
InChIKeyWZEKOCUDUFCNAT-UHFFFAOYSA-N
XLogP5.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 11625440) is 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(-c2ccncc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is WZEKOCUDUFCNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-14-10-17(16-6-8-26-9-7-16)11-18-13-27(21(28)20(14)18)12-15-2-4-19(5-3-15)29-22(23,24)25/h2-11H,12-13H2,1H3.
What are the key properties of 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 398.38 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-pyridin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 11625440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).