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

C31H36F3N5O3 — CID 71229344

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

tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71229344) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 71229344
• Molecular Formula: C31H36F3N5O3
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.28
• IUPAC Name: tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)cc1
• InChI: InChI=1S/C31H36F3N5O3/c1-30(2,3)42-29(41)39-17-7-6-10-26(39)21-11-14-23(15-12-21)37-28-36-19-24(31(32,33)34)25(38-28)16-13-20-8-4-5-9-22(20)18-27(35)40/h4-5,8-9,11-12,14-15,19,26H,6-7,10,13,16-18H2,1-3H3,(H2,35,40)(H,36,37,38)
• InChIKey: JOLWEDOGQKSAPT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71229344) is tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)cc1.

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

The InChIKey is JOLWEDOGQKSAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-30(2,3)42-29(41)39-17-7-6-10-26(39)21-11-14-23(15-12-21)37-28-36-19-24(31(32,33)34)25(38-28)16-13-20-8-4-5-9-22(20)18-27(35)40/h4-5,8-9,11-12,14-15,19,26H,6-7,10,13,16-18H2,1-3H3,(H2,35,40)(H,36,37,38).

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

tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 583.66 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71229344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).