About 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide
4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide (PubChem CID 175243596) has the molecular formula C38H27F3N4O2
and a molecular weight of 628.65 g/mol. Its IUPAC name is 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide |
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| PubChem CID | 175243596 |
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| Molecular Formula | C38H27F3N4O2 |
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| Molecular Weight | 628.65 g/mol |
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| Exact Mass | 628.21 |
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| IUPAC Name | 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide |
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| SMILES | Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.NC(=O)c1cncnc1 |
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| InChI | InChI=1S/C33H22F3NO.C5H5N3O/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;6-5(9)4-1-7-3-8-2-4/h2-16,28,31H,17H2,1H3;1-3H,(H2,6,9) |
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| InChIKey | KXPGPXKAJUDKRB-UHFFFAOYSA-N |
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| XLogP | 8.00 |
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| TPSA | 109.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.65 |
| LogP ≤ 5 | 8.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide?
The IUPAC name of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide (CID 175243596) is 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide?
The canonical SMILES for 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide is Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.NC(=O)c1cncnc1.
What is the InChIKey of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide?
The InChIKey is KXPGPXKAJUDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO.C5H5N3O/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;6-5(9)4-1-7-3-8-2-4/h2-16,28,31H,17H2,1H3;1-3H,(H2,6,9).
What are the key properties of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide?
4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide has a molecular weight of 628.65 g/mol, XLogP of 8.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxamide is sourced from PubChem (CID 175243596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).