tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C32H36F4N4O4 — CID 71225448

About tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71225448) has the molecular formula C32H36F4N4O4 and a molecular weight of 616.66 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 71225448
• Molecular Formula: C32H36F4N4O4
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.27
• IUPAC Name: tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C32H36F4N4O4/c1-31(2,3)44-30(42)40-15-13-21(14-16-40)23-10-12-27(25(33)17-23)39-29-37-19-24(32(34,35)36)26(38-29)11-9-20-7-5-6-8-22(20)18-28(41)43-4/h5-8,10,12,17,19,21H,9,11,13-16,18H2,1-4H3,(H,37,38,39)
• InChIKey: CAOIOFABECQOPT-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71225448) is tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2F)ncc1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The InChIKey is CAOIOFABECQOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N4O4/c1-31(2,3)44-30(42)40-15-13-21(14-16-40)23-10-12-27(25(33)17-23)39-29-37-19-24(32(34,35)36)26(38-29)11-9-20-7-5-6-8-22(20)18-28(41)43-4/h5-8,10,12,17,19,21H,9,11,13-16,18H2,1-4H3,(H,37,38,39).

What are the key properties of tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 616.66 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-fluoro-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71225448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).