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

C34H41F3N4O4 — CID 71232244

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

tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71232244) has the molecular formula C34H41F3N4O4 and a molecular weight of 626.72 g/mol. Its IUPAC name is tert-butyl 4-[3-ethyl-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-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 71232244
• Molecular Formula: C34H41F3N4O4
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.31
• IUPAC Name: tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(=O)OC)n1
• InChI: InChI=1S/C34H41F3N4O4/c1-6-22-19-26(24-15-17-41(18-16-24)32(43)45-33(2,3)4)12-13-28(22)39-31-38-21-27(34(35,36)37)29(40-31)14-11-23-9-7-8-10-25(23)20-30(42)44-5/h7-10,12-13,19,21,24H,6,11,14-18,20H2,1-5H3,(H,38,39,40)
• InChIKey: HFVDHBLWEGUTNF-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethyl-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-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71232244) is tert-butyl 4-[3-ethyl-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-ethyl-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-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(=O)OC)n1.

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

The InChIKey is HFVDHBLWEGUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N4O4/c1-6-22-19-26(24-15-17-41(18-16-24)32(43)45-33(2,3)4)12-13-28(22)39-31-38-21-27(34(35,36)37)29(40-31)14-11-23-9-7-8-10-25(23)20-30(42)44-5/h7-10,12-13,19,21,24H,6,11,14-18,20H2,1-5H3,(H,38,39,40).

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

tert-butyl 4-[3-ethyl-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 626.72 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-ethyl-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 71232244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).