2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione

C19H10ClF3N4O2 — CID 118008640

IUPAC2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C19H10ClF3N4O2/c20-15-8-24-11(5-14(15)10-6-25-18(26-7-10)19(21,22)23)9-27-16(28)12-3-1-2-4-13(12)17(27)29/h1-8H,9H2
InChIKeyWEOQGYAWBOEDCE-UHFFFAOYSA-N
MW418.76 g/mol
LogP4.01
Rot. Bonds3

About 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione

2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 118008640) has the molecular formula C19H10ClF3N4O2 and a molecular weight of 418.76 g/mol. Its IUPAC name is 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID118008640
Molecular FormulaC19H10ClF3N4O2
Molecular Weight418.76 g/mol
Exact Mass418.04
IUPAC Name2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C19H10ClF3N4O2/c20-15-8-24-11(5-14(15)10-6-25-18(26-7-10)19(21,22)23)9-27-16(28)12-3-1-2-4-13(12)17(27)29/h1-8H,9H2
InChIKeyWEOQGYAWBOEDCE-UHFFFAOYSA-N
XLogP4.01
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione (CID 118008640) is 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.
What is the InChIKey of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is WEOQGYAWBOEDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O2/c20-15-8-24-11(5-14(15)10-6-25-18(26-7-10)19(21,22)23)9-27-16(28)12-3-1-2-4-13(12)17(27)29/h1-8H,9H2.
What are the key properties of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione?
2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 418.76 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118008640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).