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

C28H24Cl2F3N3O3 — CID 89267834

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

[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 89267834) has the molecular formula C28H24Cl2F3N3O3 and a molecular weight of 578.42 g/mol. Its IUPAC name is [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 89267834
• Molecular Formula: C28H24Cl2F3N3O3
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.11
• IUPAC Name: [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
• SMILES: O=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)cc1Cl)N1CCOCC1
• InChI: InChI=1S/C28H24Cl2F3N3O3/c29-23-3-1-2-4-25(23)36-20(16-26(34-36)28(31,32)33)17-39-21-8-5-18(6-9-21)19-7-10-22(24(30)15-19)27(37)35-11-13-38-14-12-35/h1-2,4-10,15-16,23H,3,11-14,17H2
• InChIKey: ZPEAVHQZLURGOK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	6.68
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-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone (CID 89267834) is [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)cc1Cl)N1CCOCC1.

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

The InChIKey is ZPEAVHQZLURGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O3/c29-23-3-1-2-4-25(23)36-20(16-26(34-36)28(31,32)33)17-39-21-8-5-18(6-9-21)19-7-10-22(24(30)15-19)27(37)35-11-13-38-14-12-35/h1-2,4-10,15-16,23H,3,11-14,17H2.

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

[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 578.42 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 89267834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).