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

C27H30FN5O2 — CID 135869405

IUPAC(5Z)-2-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCCCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O2/c1-5-6-13-29-27-31-23(26(34)33(27)19(3)21-8-10-22(28)11-9-21)14-20-7-12-24(25(15-20)35-4)32-16-18(2)30-17-32/h7-12,14-17,19H,5-6,13H2,1-4H3,(H,29,31)/b23-14-/t19-/m0/s1
InChIKeyNPOTZKGVJBZEPV-CSMVZQPBSA-N
MW475.57 g/mol
LogP5.02
Rot. Bonds8

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

(5Z)-2-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 135869405) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is (5Z)-2-butylimino-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-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
PubChem CID135869405
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name(5Z)-2-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCCCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O2/c1-5-6-13-29-27-31-23(26(34)33(27)19(3)21-8-10-22(28)11-9-21)14-20-7-12-24(25(15-20)35-4)32-16-18(2)30-17-32/h7-12,14-17,19H,5-6,13H2,1-4H3,(H,29,31)/b23-14-/t19-/m0/s1
InChIKeyNPOTZKGVJBZEPV-CSMVZQPBSA-N
XLogP5.02
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-butylimino-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-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (CID 135869405) is (5Z)-2-butylimino-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-butylimino-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-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is CCCC/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)-2-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is NPOTZKGVJBZEPV-CSMVZQPBSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-5-6-13-29-27-31-23(26(34)33(27)19(3)21-8-10-22(28)11-9-21)14-20-7-12-24(25(15-20)35-4)32-16-18(2)30-17-32/h7-12,14-17,19H,5-6,13H2,1-4H3,(H,29,31)/b23-14-/t19-/m0/s1.
What are the key properties of (5Z)-2-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
(5Z)-2-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 475.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-butylimino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 135869405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).