4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate

C44H39F3N4O3 — CID 174494205

About 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate

4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (PubChem CID 174494205) has the molecular formula C44H39F3N4O3 and a molecular weight of 728.81 g/mol. Its IUPAC name is 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
• PubChem CID: 174494205
• Molecular Formula: C44H39F3N4O3
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.30
• IUPAC Name: 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
• SMILES: CCN(CC)Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.CCOC(=O)c1cncnc1
• InChI: InChI=1S/C37H31F3N2O.C7H8N2O2/c1-3-42(4-2)22-26-19-33-30(29-11-6-5-10-28(26)29)16-17-31-35(25-8-7-9-27(18-25)37(38,39)40)34(43)20-32(36(31)33)24-14-12-23(21-41)13-15-24;1-2-11-7(10)6-3-8-5-9-4-6/h5-19,32,35H,3-4,20,22H2,1-2H3;3-5H,2H2,1H3
• InChIKey: NQRUFKMOSQTZQB-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 96.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

The IUPAC name of 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (CID 174494205) is 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.

What is the SMILES notation for 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

The canonical SMILES for 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is CCN(CC)Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.CCOC(=O)c1cncnc1.

What is the InChIKey of 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

The InChIKey is NQRUFKMOSQTZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O.C7H8N2O2/c1-3-42(4-2)22-26-19-33-30(29-11-6-5-10-28(26)29)16-17-31-35(25-8-7-9-27(18-25)37(38,39)40)34(43)20-32(36(31)33)24-14-12-23(21-41)13-15-24;1-2-11-7(10)6-3-8-5-9-4-6/h5-19,32,35H,3-4,20,22H2,1-2H3;3-5H,2H2,1H3.

What are the key properties of 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate has a molecular weight of 728.81 g/mol, XLogP of 9.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174494205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).