(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one

C21H17ClF3N5O3 — CID 135854230

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one (PubChem CID 135854230) has the molecular formula C21H17ClF3N5O3 and a molecular weight of 479.85 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one
• PubChem CID: 135854230
• Molecular Formula: C21H17ClF3N5O3
• Molecular Weight: 479.85 g/mol
• Exact Mass: 479.10
• IUPAC Name: (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one
• SMILES: O=C1NC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)=N/C1=C\c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17ClF3N5O3/c22-14-9-13(21(23,24)25)10-26-18(14)29-3-5-30(6-4-29)20-27-15(19(31)28-20)7-12-1-2-16-17(8-12)33-11-32-16/h1-2,7-10H,3-6,11H2,(H,27,28,31)/b15-7-
• InChIKey: XIUGCASVZVZZTL-CHHVJCJISA-N
• XLogP: 3.13
• TPSA: 79.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.85
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one?

The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one (CID 135854230) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one.

What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one?

The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one is O=C1NC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)=N/C1=C\c1ccc2c(c1)OCO2.

What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one?

The InChIKey is XIUGCASVZVZZTL-CHHVJCJISA-N. The full InChI is InChI=1S/C21H17ClF3N5O3/c22-14-9-13(21(23,24)25)10-26-18(14)29-3-5-30(6-4-29)20-27-15(19(31)28-20)7-12-1-2-16-17(8-12)33-11-32-16/h1-2,7-10H,3-6,11H2,(H,27,28,31)/b15-7-.

What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one?

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one has a molecular weight of 479.85 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one is sourced from PubChem (CID 135854230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).