3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione

C18H11ClF4N4O3 — CID 163322238

IUPAC3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl
InChIInChI=1S/C18H11ClF4N4O3/c19-13-14(16(29)26-15(13)28)27-4-3-9-11(6-27)24-7-25-17(9)30-12-2-1-8(20)5-10(12)18(21,22)23/h1-2,5,7H,3-4,6H2,(H,26,28,29)
InChIKeyOCZQLQZPYCOVIK-UHFFFAOYSA-N
MW442.76 g/mol
LogP2.89
Rot. Bonds3

About 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione

3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione (PubChem CID 163322238) has the molecular formula C18H11ClF4N4O3 and a molecular weight of 442.76 g/mol. Its IUPAC name is 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
PubChem CID163322238
Molecular FormulaC18H11ClF4N4O3
Molecular Weight442.76 g/mol
Exact Mass442.05
IUPAC Name3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl
InChIInChI=1S/C18H11ClF4N4O3/c19-13-14(16(29)26-15(13)28)27-4-3-9-11(6-27)24-7-25-17(9)30-12-2-1-8(20)5-10(12)18(21,22)23/h1-2,5,7H,3-4,6H2,(H,26,28,29)
InChIKeyOCZQLQZPYCOVIK-UHFFFAOYSA-N
XLogP2.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione (CID 163322238) is 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione is O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl.
What is the InChIKey of 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione?
The InChIKey is OCZQLQZPYCOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N4O3/c19-13-14(16(29)26-15(13)28)27-4-3-9-11(6-27)24-7-25-17(9)30-12-2-1-8(20)5-10(12)18(21,22)23/h1-2,5,7H,3-4,6H2,(H,26,28,29).
What are the key properties of 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione?
3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione has a molecular weight of 442.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione is sourced from PubChem (CID 163322238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).