tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

C22H27F5N6O2 — CID 140688894

About tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 140688894) has the molecular formula C22H27F5N6O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 140688894
• Molecular Formula: C22H27F5N6O2
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.21
• IUPAC Name: tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
• SMILES: Cc1ncc(C(F)(F)CNc2nccc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C22H27F5N6O2/c1-13-29-11-15(21(23,24)12-30-18-28-8-5-16(32-18)22(25,26)27)17(31-13)14-6-9-33(10-7-14)19(34)35-20(2,3)4/h5,8,11,14H,6-7,9-10,12H2,1-4H3,(H,28,30,32)
• InChIKey: UFVYMNLXPSDETQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (CID 140688894) is tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is Cc1ncc(C(F)(F)CNc2nccc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

The InChIKey is UFVYMNLXPSDETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5N6O2/c1-13-29-11-15(21(23,24)12-30-18-28-8-5-16(32-18)22(25,26)27)17(31-13)14-6-9-33(10-7-14)19(34)35-20(2,3)4/h5,8,11,14H,6-7,9-10,12H2,1-4H3,(H,28,30,32).

What are the key properties of tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140688894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).