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

C32H33F3N4O4 — CID 71209070

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

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71209070) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 71209070
• Molecular Formula: C32H33F3N4O4
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.25
• IUPAC Name: tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C32H33F3N4O4/c1-31(2,3)43-30(41)39-17-15-23(16-18-39)22-9-12-25(13-10-22)37-29-36-20-26(32(33,34)35)27(38-29)14-11-21-7-5-6-8-24(21)19-28(40)42-4/h5-10,12-13,20,23H,15-19H2,1-4H3,(H,36,37,38)
• InChIKey: XTPXISLFGPOZOI-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71209070) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.

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

The InChIKey is XTPXISLFGPOZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-31(2,3)43-30(41)39-17-15-23(16-18-39)22-9-12-25(13-10-22)37-29-36-20-26(32(33,34)35)27(38-29)14-11-21-7-5-6-8-24(21)19-28(40)42-4/h5-10,12-13,20,23H,15-19H2,1-4H3,(H,36,37,38).

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

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 594.63 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71209070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).