(4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one

C23H25F3N2O — CID 53242355

IUPAC(4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one
SMILESCCCCCCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C23H25F3N2O/c1-2-3-4-8-16-28-21(18-9-6-5-7-10-18)15-17-27(22(28)29)20-13-11-19(12-14-20)23(24,25)26/h5-7,9-15,17,21H,2-4,8,16H2,1H3/t21-/m1/s1
InChIKeyQEWUXZBVDLEHCB-OAQYLSRUSA-N
MW402.46 g/mol
LogP6.78
Rot. Bonds7

About (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one

(4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one (PubChem CID 53242355) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one.

Molecular Properties

Compound Name(4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one
PubChem CID53242355
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one
SMILESCCCCCCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C23H25F3N2O/c1-2-3-4-8-16-28-21(18-9-6-5-7-10-18)15-17-27(22(28)29)20-13-11-19(12-14-20)23(24,25)26/h5-7,9-15,17,21H,2-4,8,16H2,1H3/t21-/m1/s1
InChIKeyQEWUXZBVDLEHCB-OAQYLSRUSA-N
XLogP6.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
The IUPAC name of (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one (CID 53242355) is (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one.
What is the SMILES notation for (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
The canonical SMILES for (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one is CCCCCCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C=C[C@@H]1c1ccccc1.
What is the InChIKey of (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
The InChIKey is QEWUXZBVDLEHCB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-2-3-4-8-16-28-21(18-9-6-5-7-10-18)15-17-27(22(28)29)20-13-11-19(12-14-20)23(24,25)26/h5-7,9-15,17,21H,2-4,8,16H2,1H3/t21-/m1/s1.
What are the key properties of (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
(4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one has a molecular weight of 402.46 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-hexyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one is sourced from PubChem (CID 53242355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).