tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate

C28H31F3N6O4 — CID 141359152

About tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 141359152) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 141359152
• Molecular Formula: C28H31F3N6O4
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.24
• IUPAC Name: tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate
• SMILES: COc1ccc(-c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C28H31F3N6O4/c1-27(2,3)41-26(39)37-13-11-20(12-14-37)34-24(38)17-5-8-19(9-6-17)35-25-33-16-21(28(29,30)31)23(36-25)18-7-10-22(40-4)32-15-18/h5-10,15-16,20H,11-14H2,1-4H3,(H,34,38)(H,33,35,36)
• InChIKey: NLPTWKHAJVVQBN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate (CID 141359152) is tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate is COc1ccc(-c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)cn1.

What is the InChIKey of tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate?

The InChIKey is NLPTWKHAJVVQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-27(2,3)41-26(39)37-13-11-20(12-14-37)34-24(38)17-5-8-19(9-6-17)35-25-33-16-21(28(29,30)31)23(36-25)18-7-10-22(40-4)32-15-18/h5-10,15-16,20H,11-14H2,1-4H3,(H,34,38)(H,33,35,36).

What are the key properties of tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 572.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 141359152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).