(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one

C24H24FN5O2 — CID 135869398

IUPAC(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one
SMILESC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H24FN5O2/c1-15-13-29(14-27-15)21-10-5-17(12-22(21)32-4)11-20-23(31)30(24(26-3)28-20)16(2)18-6-8-19(25)9-7-18/h5-14,16H,1-4H3,(H,26,28)/b20-11-/t16-/m0/s1
InChIKeyPJKIYGUQEBFFSO-VBNMEBLOSA-N
MW433.49 g/mol
LogP3.85
Rot. Bonds5

About (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one (PubChem CID 135869398) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one
PubChem CID135869398
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one
SMILESC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H24FN5O2/c1-15-13-29(14-27-15)21-10-5-17(12-22(21)32-4)11-20-23(31)30(24(26-3)28-20)16(2)18-6-8-19(25)9-7-18/h5-14,16H,1-4H3,(H,26,28)/b20-11-/t16-/m0/s1
InChIKeyPJKIYGUQEBFFSO-VBNMEBLOSA-N
XLogP3.85
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one?
The IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one (CID 135869398) is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one?
The canonical SMILES for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one is C/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one?
The InChIKey is PJKIYGUQEBFFSO-VBNMEBLOSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-15-13-29(14-27-15)21-10-5-17(12-22(21)32-4)11-20-23(31)30(24(26-3)28-20)16(2)18-6-8-19(25)9-7-18/h5-14,16H,1-4H3,(H,26,28)/b20-11-/t16-/m0/s1.
What are the key properties of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one?
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one has a molecular weight of 433.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyliminoimidazolidin-4-one is sourced from PubChem (CID 135869398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).