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

C26H26FN5O2 — CID 135869400

IUPAC(5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N\C3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN5O2/c1-16-14-31(15-28-16)23-11-4-18(13-24(23)34-3)12-22-25(33)32(26(30-22)29-21-9-10-21)17(2)19-5-7-20(27)8-6-19/h4-8,11-15,17,21H,9-10H2,1-3H3,(H,29,30)/b22-12-/t17-/m0/s1
InChIKeyIQSMIRXXGWOMKC-SLCIXIPPSA-N
MW459.53 g/mol
LogP4.38
Rot. Bonds6

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

(5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 135869400) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
PubChem CID135869400
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name(5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N\C3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN5O2/c1-16-14-31(15-28-16)23-11-4-18(13-24(23)34-3)12-22-25(33)32(26(30-22)29-21-9-10-21)17(2)19-5-7-20(27)8-6-19/h4-8,11-15,17,21H,9-10H2,1-3H3,(H,29,30)/b22-12-/t17-/m0/s1
InChIKeyIQSMIRXXGWOMKC-SLCIXIPPSA-N
XLogP4.38
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.38
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)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The IUPAC name of (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (CID 135869400) is (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is COc1cc(/C=C2\N/C(=N\C3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is IQSMIRXXGWOMKC-SLCIXIPPSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-14-31(15-28-16)23-11-4-18(13-24(23)34-3)12-22-25(33)32(26(30-22)29-21-9-10-21)17(2)19-5-7-20(27)8-6-19/h4-8,11-15,17,21H,9-10H2,1-3H3,(H,29,30)/b22-12-/t17-/m0/s1.
What are the key properties of (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
(5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 459.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-cyclopropylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 135869400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).