[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C33H31F3N4O6 — CID 3636330

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 3636330) has the molecular formula C33H31F3N4O6 and a molecular weight of 636.63 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 3636330
• Molecular Formula: C33H31F3N4O6
• Molecular Weight: 636.63 g/mol
• Exact Mass: 636.22
• IUPAC Name: [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC
• InChI: InChI=1S/C33H31F3N4O6/c1-43-28-12-8-22(18-29(28)44-2)32-23(20-40(38-32)25-6-4-3-5-7-25)9-13-31(42)46-21-30(41)37-26-19-24(33(34,35)36)10-11-27(26)39-14-16-45-17-15-39/h3-13,18-20H,14-17,21H2,1-2H3,(H,37,41)
• InChIKey: DIVJLIYGJHHUBW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 3636330) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC.

What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is DIVJLIYGJHHUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O6/c1-43-28-12-8-22(18-29(28)44-2)32-23(20-40(38-32)25-6-4-3-5-7-25)9-13-31(42)46-21-30(41)37-26-19-24(33(34,35)36)10-11-27(26)39-14-16-45-17-15-39/h3-13,18-20H,14-17,21H2,1-2H3,(H,37,41).

What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 636.63 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).