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

C29H32FN5O2 — CID 163573161

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

(5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 163573161) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
• PubChem CID: 163573161
• Molecular Formula: C29H32FN5O2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.25
• IUPAC Name: (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
• SMILES: CCCC(Cc1ccc(F)cc1)N1C(=O)/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)N/C1=N/C1CC1
• InChI: InChI=1S/C29H32FN5O2/c1-4-5-24(14-20-6-9-22(30)10-7-20)35-28(36)25(33-29(35)32-23-11-12-23)15-21-8-13-26(27(16-21)37-3)34-17-19(2)31-18-34/h6-10,13,15-18,23-24H,4-5,11-12,14H2,1-3H3,(H,32,33)/b25-15-
• InChIKey: GBDFLPDLCAAQJZ-MYYYXRDXSA-N
• XLogP: 5.03
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

The IUPAC name of (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (CID 163573161) is (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.

What is the SMILES notation for (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

The canonical SMILES for (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is CCCC(Cc1ccc(F)cc1)N1C(=O)/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)N/C1=N/C1CC1.

What is the InChIKey of (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

The InChIKey is GBDFLPDLCAAQJZ-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-4-5-24(14-20-6-9-22(30)10-7-20)35-28(36)25(33-29(35)32-23-11-12-23)15-21-8-13-26(27(16-21)37-3)34-17-19(2)31-18-34/h6-10,13,15-18,23-24H,4-5,11-12,14H2,1-3H3,(H,32,33)/b25-15-.

What are the key properties of (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

(5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 501.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 163573161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).