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

C26H28FN5O3 — CID 135869402

IUPAC(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N\CCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28FN5O3/c1-17-15-31(16-29-17)23-10-5-19(14-24(23)35-3)13-22-25(34)32(26(30-22)28-11-4-12-33)18(2)20-6-8-21(27)9-7-20/h5-10,13-16,18,33H,4,11-12H2,1-3H3,(H,28,30)/b22-13-/t18-/m0/s1
InChIKeyCZZMYPJKNXXKMQ-FPJJECCMSA-N
MW477.54 g/mol
LogP3.60
Rot. Bonds8

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

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 135869402) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
PubChem CID135869402
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N\CCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28FN5O3/c1-17-15-31(16-29-17)23-10-5-19(14-24(23)35-3)13-22-25(34)32(26(30-22)28-11-4-12-33)18(2)20-6-8-21(27)9-7-20/h5-10,13-16,18,33H,4,11-12H2,1-3H3,(H,28,30)/b22-13-/t18-/m0/s1
InChIKeyCZZMYPJKNXXKMQ-FPJJECCMSA-N
XLogP3.60
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (CID 135869402) is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is COc1cc(/C=C2\N/C(=N\CCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is CZZMYPJKNXXKMQ-FPJJECCMSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-17-15-31(16-29-17)23-10-5-19(14-24(23)35-3)13-22-25(34)32(26(30-22)28-11-4-12-33)18(2)20-6-8-21(27)9-7-20/h5-10,13-16,18,33H,4,11-12H2,1-3H3,(H,28,30)/b22-13-/t18-/m0/s1.
What are the key properties of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 477.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-hydroxypropylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 135869402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).