(5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one

C33H27ClF2N4O — CID 71514376

IUPAC(5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccccc2Cl)N=C(c2ccccc2)N1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H27ClF2N4O/c34-29-9-5-4-8-26(29)22-30-33(41)40(32(37-30)25-6-2-1-3-7-25)39-20-18-38(19-21-39)31(23-10-14-27(35)15-11-23)24-12-16-28(36)17-13-24/h1-17,22,31H,18-21H2/b30-22-
InChIKeyPEJDZBGEKATWDA-SWKFRHMKSA-N
MW569.06 g/mol
LogP6.57
Rot. Bonds6

About (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one

(5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 71514376) has the molecular formula C33H27ClF2N4O and a molecular weight of 569.06 g/mol. Its IUPAC name is (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID71514376
Molecular FormulaC33H27ClF2N4O
Molecular Weight569.06 g/mol
Exact Mass568.18
IUPAC Name(5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccccc2Cl)N=C(c2ccccc2)N1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H27ClF2N4O/c34-29-9-5-4-8-26(29)22-30-33(41)40(32(37-30)25-6-2-1-3-7-25)39-20-18-38(19-21-39)31(23-10-14-27(35)15-11-23)24-12-16-28(36)17-13-24/h1-17,22,31H,18-21H2/b30-22-
InChIKeyPEJDZBGEKATWDA-SWKFRHMKSA-N
XLogP6.57
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one (CID 71514376) is (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one is O=C1/C(=C/c2ccccc2Cl)N=C(c2ccccc2)N1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is PEJDZBGEKATWDA-SWKFRHMKSA-N. The full InChI is InChI=1S/C33H27ClF2N4O/c34-29-9-5-4-8-26(29)22-30-33(41)40(32(37-30)25-6-2-1-3-7-25)39-20-18-38(19-21-39)31(23-10-14-27(35)15-11-23)24-12-16-28(36)17-13-24/h1-17,22,31H,18-21H2/b30-22-.
What are the key properties of (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one?
(5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 569.06 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-chlorophenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 71514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).