[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C17H17Cl3F3N3O3 — CID 55319097

About [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 55319097) has the molecular formula C17H17Cl3F3N3O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• PubChem CID: 55319097
• Molecular Formula: C17H17Cl3F3N3O3
• Molecular Weight: 474.69 g/mol
• Exact Mass: 473.03
• IUPAC Name: [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• SMILES: CC1(C(=O)OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1(Cl)Cl
• InChI: InChI=1S/C17H17Cl3F3N3O3/c1-15(9-16(15,19)20)14(28)29-8-12(27)25-2-4-26(5-3-25)13-11(18)6-10(7-24-13)17(21,22)23/h6-7H,2-5,8-9H2,1H3
• InChIKey: IQUCQTOCYLGZBJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 55319097) is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

What is the SMILES notation for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The canonical SMILES for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1(Cl)Cl.

What is the InChIKey of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The InChIKey is IQUCQTOCYLGZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3F3N3O3/c1-15(9-16(15,19)20)14(28)29-8-12(27)25-2-4-26(5-3-25)13-11(18)6-10(7-24-13)17(21,22)23/h6-7H,2-5,8-9H2,1H3.

What are the key properties of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 55319097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).