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

C33H35F3N4O4 — CID 86712693

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

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 86712693) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]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)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 86712693
• Molecular Formula: C33H35F3N4O4
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.26
• IUPAC Name: tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: COC(=O)Cc1ccc(C)cc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C33H35F3N4O4/c1-21-6-7-25(19-29(41)43-5)24(18-21)10-13-28-27(33(34,35)36)20-37-30(39-28)38-26-11-8-22(9-12-26)23-14-16-40(17-15-23)31(42)44-32(2,3)4/h6-9,11-12,18,20,23H,14-17,19H2,1-5H3,(H,37,38,39)
• InChIKey: GSOOEIFRWGZSAU-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	6.78
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)-5-methylphenyl]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)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 86712693) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]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)-5-methylphenyl]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)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1ccc(C)cc1C#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)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The InChIKey is GSOOEIFRWGZSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-21-6-7-25(19-29(41)43-5)24(18-21)10-13-28-27(33(34,35)36)20-37-30(39-28)38-26-11-8-22(9-12-26)23-14-16-40(17-15-23)31(42)44-32(2,3)4/h6-9,11-12,18,20,23H,14-17,19H2,1-5H3,(H,37,38,39).

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

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 608.66 g/mol, XLogP of 6.78, 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)-5-methylphenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).