benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C32H30F3N7O5 — CID 86625439

About benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 86625439) has the molecular formula C32H30F3N7O5 and a molecular weight of 649.63 g/mol. Its IUPAC name is benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 86625439
• Molecular Formula: C32H30F3N7O5
• Molecular Weight: 649.63 g/mol
• Exact Mass: 649.23
• IUPAC Name: benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(=O)OC(=O)c5ccccc5)CC4)c(C(F)(F)F)c3)cc2)ncn1
• InChI: InChI=1S/C32H30F3N7O5/c1-36-27-18-28(38-20-37-27)46-25-11-9-23(10-12-25)39-30(44)40-24-8-7-22(26(17-24)32(33,34)35)19-41-13-15-42(16-14-41)31(45)47-29(43)21-5-3-2-4-6-21/h2-12,17-18,20H,13-16,19H2,1H3,(H,36,37,38)(H2,39,40,44)
• InChIKey: CHUVVEQUZDTIRS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 86625439) is benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(=O)OC(=O)c5ccccc5)CC4)c(C(F)(F)F)c3)cc2)ncn1.

What is the InChIKey of benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is CHUVVEQUZDTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O5/c1-36-27-18-28(38-20-37-27)46-25-11-9-23(10-12-25)39-30(44)40-24-8-7-22(26(17-24)32(33,34)35)19-41-13-15-42(16-14-41)31(45)47-29(43)21-5-3-2-4-6-21/h2-12,17-18,20H,13-16,19H2,1H3,(H,36,37,38)(H2,39,40,44).

What are the key properties of benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 649.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl 4-[[4-[[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).