[4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide

C30H35F3N6O5 — CID 174688648

About [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide

[4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide (PubChem CID 174688648) has the molecular formula C30H35F3N6O5 and a molecular weight of 616.64 g/mol. Its IUPAC name is [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide.

Molecular Properties

• Compound Name: [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide
• PubChem CID: 174688648
• Molecular Formula: C30H35F3N6O5
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.26
• IUPAC Name: [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide
• SMILES: C=CC(N)=O.COc1cc(N2CCN(OC(=O)C(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1
• InChI: InChI=1S/C27H30F3N5O4.C3H5NO/c1-26(2,3)24(36)39-35-14-12-34(13-15-35)18-10-11-21(22(16-18)37-4)32-25-31-17-20(27(28,29)30)23(33-25)38-19-8-6-5-7-9-19;1-2-3(4)5/h5-11,16-17H,12-15H2,1-4H3,(H,31,32,33);2H,1H2,(H2,4,5)
• InChIKey: GGKIAVHDGGSEEF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 132.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide?

The IUPAC name of [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide (CID 174688648) is [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide.

What is the SMILES notation for [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide?

The canonical SMILES for [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide is C=CC(N)=O.COc1cc(N2CCN(OC(=O)C(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1.

What is the InChIKey of [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide?

The InChIKey is GGKIAVHDGGSEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4.C3H5NO/c1-26(2,3)24(36)39-35-14-12-34(13-15-35)18-10-11-21(22(16-18)37-4)32-25-31-17-20(27(28,29)30)23(33-25)38-19-8-6-5-7-9-19;1-2-3(4)5/h5-11,16-17H,12-15H2,1-4H3,(H,31,32,33);2H,1H2,(H2,4,5).

What are the key properties of [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide?

[4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide has a molecular weight of 616.64 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-methoxy-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl] 2,2-dimethylpropanoate;prop-2-enamide is sourced from PubChem (CID 174688648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).