[2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone

C29H28Cl2F3N3O2 — CID 89267835

About [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone

[2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 89267835) has the molecular formula C29H28Cl2F3N3O2 and a molecular weight of 578.46 g/mol. Its IUPAC name is [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone
• PubChem CID: 89267835
• Molecular Formula: C29H28Cl2F3N3O2
• Molecular Weight: 578.46 g/mol
• Exact Mass: 577.15
• IUPAC Name: [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone
• SMILES: O=C(c1ccc(-c2ccc(OCC3=CC(C(F)(F)F)NN3C3=CC=CCC3Cl)cc2)cc1Cl)N1CCCCC1
• InChI: InChI=1S/C29H28Cl2F3N3O2/c30-24-6-2-3-7-26(24)37-21(17-27(35-37)29(32,33)34)18-39-22-11-8-19(9-12-22)20-10-13-23(25(31)16-20)28(38)36-14-4-1-5-15-36/h2-3,7-13,16-17,24,27,35H,1,4-6,14-15,18H2
• InChIKey: BJWOSISNLPMTNF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.46
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone?

The IUPAC name of [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone (CID 89267835) is [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2ccc(OCC3=CC(C(F)(F)F)NN3C3=CC=CCC3Cl)cc2)cc1Cl)N1CCCCC1.

What is the InChIKey of [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone?

The InChIKey is BJWOSISNLPMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O2/c30-24-6-2-3-7-26(24)37-21(17-27(35-37)29(32,33)34)18-39-22-11-8-19(9-12-22)20-10-13-23(25(31)16-20)28(38)36-14-4-1-5-15-36/h2-3,7-13,16-17,24,27,35H,1,4-6,14-15,18H2.

What are the key properties of [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone?

[2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 578.46 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[4-[[2-(6-chlorocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 89267835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).