1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one

C27H25F3N2O — CID 68780673

IUPAC1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)N1
InChIInChI=1S/C27H25F3N2O/c1-3-14-27(21-8-10-22(28)11-9-21)15-16-32(26(33)31-27)18(2)19-4-6-20(7-5-19)24-13-12-23(29)17-25(24)30/h3-13,17-18H,1,14-16H2,2H3,(H,31,33)
InChIKeyLUQNXTMKSWJXNU-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.72
Rot. Bonds6

About 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one

1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one (PubChem CID 68780673) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one
PubChem CID68780673
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)N1
InChIInChI=1S/C27H25F3N2O/c1-3-14-27(21-8-10-22(28)11-9-21)15-16-32(26(33)31-27)18(2)19-4-6-20(7-5-19)24-13-12-23(29)17-25(24)30/h3-13,17-18H,1,14-16H2,2H3,(H,31,33)
InChIKeyLUQNXTMKSWJXNU-UHFFFAOYSA-N
XLogP6.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one?
The IUPAC name of 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one (CID 68780673) is 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one?
The canonical SMILES for 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)N1.
What is the InChIKey of 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one?
The InChIKey is LUQNXTMKSWJXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c1-3-14-27(21-8-10-22(28)11-9-21)15-16-32(26(33)31-27)18(2)19-4-6-20(7-5-19)24-13-12-23(29)17-25(24)30/h3-13,17-18H,1,14-16H2,2H3,(H,31,33).
What are the key properties of 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one?
1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one has a molecular weight of 450.50 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one is sourced from PubChem (CID 68780673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).