4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid

C38H26F3N3O3 — CID 174494213

IUPAC4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid
SMILESCc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.O=C(O)c1cncnc1
InChIInChI=1S/C33H22F3NO.C5H4N2O2/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;8-5(9)4-1-6-3-7-2-4/h2-16,28,31H,17H2,1H3;1-3H,(H,8,9)
InChIKeySWTIBFWQCBQOFS-UHFFFAOYSA-N
MW629.64 g/mol
LogP8.60
Rot. Bonds3

About 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid

4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid (PubChem CID 174494213) has the molecular formula C38H26F3N3O3 and a molecular weight of 629.64 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-carboxylic acid.

Molecular Properties

Compound Name4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid
PubChem CID174494213
Molecular FormulaC38H26F3N3O3
Molecular Weight629.64 g/mol
Exact Mass629.19
IUPAC Name4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid
SMILESCc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.O=C(O)c1cncnc1
InChIInChI=1S/C33H22F3NO.C5H4N2O2/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;8-5(9)4-1-6-3-7-2-4/h2-16,28,31H,17H2,1H3;1-3H,(H,8,9)
InChIKeySWTIBFWQCBQOFS-UHFFFAOYSA-N
XLogP8.60
TPSA103.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-carboxylic acid?
The IUPAC name of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid (CID 174494213) is 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid is Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.O=C(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-carboxylic acid?
The InChIKey is SWTIBFWQCBQOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO.C5H4N2O2/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;8-5(9)4-1-6-3-7-2-4/h2-16,28,31H,17H2,1H3;1-3H,(H,8,9).
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-carboxylic acid?
4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid has a molecular weight of 629.64 g/mol, XLogP of 8.60, 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-carboxylic acid is sourced from PubChem (CID 174494213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).