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

C27H28FN5O2 — CID 25256523

IUPAC(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O2/c1-18-16-32(17-29-18)24-11-6-20(15-25(24)35-3)14-23-26(34)33(27(30-23)31-12-4-5-13-31)19(2)21-7-9-22(28)10-8-21/h6-11,14-17,19H,4-5,12-13H2,1-3H3/b23-14-/t19-/m0/s1
InChIKeyLCFFBPYMODXLDG-CSMVZQPBSA-N
MW473.55 g/mol
LogP4.72
Rot. Bonds5

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

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one (PubChem CID 25256523) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one
PubChem CID25256523
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O2/c1-18-16-32(17-29-18)24-11-6-20(15-25(24)35-3)14-23-26(34)33(27(30-23)31-12-4-5-13-31)19(2)21-7-9-22(28)10-8-21/h6-11,14-17,19H,4-5,12-13H2,1-3H3/b23-14-/t19-/m0/s1
InChIKeyLCFFBPYMODXLDG-CSMVZQPBSA-N
XLogP4.72
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-pyrrolidin-1-ylimidazol-4-one?
The IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one (CID 25256523) is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-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-pyrrolidin-1-ylimidazol-4-one?
The canonical SMILES for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one is COc1cc(/C=C2\N=C(N3CCCC3)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]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one?
The InChIKey is LCFFBPYMODXLDG-CSMVZQPBSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-18-16-32(17-29-18)24-11-6-20(15-25(24)35-3)14-23-26(34)33(27(30-23)31-12-4-5-13-31)19(2)21-7-9-22(28)10-8-21/h6-11,14-17,19H,4-5,12-13H2,1-3H3/b23-14-/t19-/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-pyrrolidin-1-ylimidazol-4-one?
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-pyrrolidin-1-ylimidazol-4-one has a molecular weight of 473.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyrrolidin-1-ylimidazol-4-one is sourced from PubChem (CID 25256523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).