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

C46H35F3N4O3 — CID 175243471

IUPAC4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.N#Cc1ccc(C2CC(=O)C(c3cccc(C(F)(F)F)c3)c3ccc4c(cc(CNc5ccccc5)c5ccccc54)c32)cc1
InChIInChI=1S/C39H27F3N2O.C7H8N2O2/c40-39(41,42)28-8-6-7-26(19-28)37-33-18-17-32-31-12-5-4-11-30(31)27(23-44-29-9-2-1-3-10-29)20-35(32)38(33)34(21-36(37)45)25-15-13-24(22-43)14-16-25;1-2-11-7(10)6-3-8-5-9-4-6/h1-20,34,37,44H,21,23H2;3-5H,2H2,1H3
InChIKeyIVAYUAUQICEJBD-UHFFFAOYSA-N
MW748.81 g/mol
LogP10.39
Rot. Bonds7

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

4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (PubChem CID 175243471) has the molecular formula C46H35F3N4O3 and a molecular weight of 748.81 g/mol. Its IUPAC name is 4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
PubChem CID175243471
Molecular FormulaC46H35F3N4O3
Molecular Weight748.81 g/mol
Exact Mass748.27
IUPAC Name4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.N#Cc1ccc(C2CC(=O)C(c3cccc(C(F)(F)F)c3)c3ccc4c(cc(CNc5ccccc5)c5ccccc54)c32)cc1
InChIInChI=1S/C39H27F3N2O.C7H8N2O2/c40-39(41,42)28-8-6-7-26(19-28)37-33-18-17-32-31-12-5-4-11-30(31)27(23-44-29-9-2-1-3-10-29)20-35(32)38(33)34(21-36(37)45)25-15-13-24(22-43)14-16-25;1-2-11-7(10)6-3-8-5-9-4-6/h1-20,34,37,44H,21,23H2;3-5H,2H2,1H3
InChIKeyIVAYUAUQICEJBD-UHFFFAOYSA-N
XLogP10.39
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The IUPAC name of 4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (CID 175243471) is 4-[6-(anilinomethyl)-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-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The canonical SMILES for 4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1.N#Cc1ccc(C2CC(=O)C(c3cccc(C(F)(F)F)c3)c3ccc4c(cc(CNc5ccccc5)c5ccccc54)c32)cc1.
What is the InChIKey of 4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The InChIKey is IVAYUAUQICEJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F3N2O.C7H8N2O2/c40-39(41,42)28-8-6-7-26(19-28)37-33-18-17-32-31-12-5-4-11-30(31)27(23-44-29-9-2-1-3-10-29)20-35(32)38(33)34(21-36(37)45)25-15-13-24(22-43)14-16-25;1-2-11-7(10)6-3-8-5-9-4-6/h1-20,34,37,44H,21,23H2;3-5H,2H2,1H3.
What are the key properties of 4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate has a molecular weight of 748.81 g/mol, XLogP of 10.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(anilinomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 175243471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).