tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

C34H40F3N5O3 — CID 162226567

About tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 162226567) has the molecular formula C34H40F3N5O3 and a molecular weight of 623.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
• PubChem CID: 162226567
• Molecular Formula: C34H40F3N5O3
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.31
• IUPAC Name: tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
• SMILES: Cc1cc(Nc2ncc(C(F)(F)F)c(CCc3cccc4c3C(C)(C)C(=O)N4)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H40F3N5O3/c1-20-18-23(11-12-24(20)21-14-16-42(17-15-21)31(44)45-32(2,3)4)39-30-38-19-25(34(35,36)37)26(41-30)13-10-22-8-7-9-27-28(22)33(5,6)29(43)40-27/h7-9,11-12,18-19,21H,10,13-17H2,1-6H3,(H,40,43)(H,38,39,41)
• InChIKey: ZUVQFKSPKCEGLW-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (CID 162226567) is tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is Cc1cc(Nc2ncc(C(F)(F)F)c(CCc3cccc4c3C(C)(C)C(=O)N4)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?

The InChIKey is ZUVQFKSPKCEGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O3/c1-20-18-23(11-12-24(20)21-14-16-42(17-15-21)31(44)45-32(2,3)4)39-30-38-19-25(34(35,36)37)26(41-30)13-10-22-8-7-9-27-28(22)33(5,6)29(43)40-27/h7-9,11-12,18-19,21H,10,13-17H2,1-6H3,(H,40,43)(H,38,39,41).

What are the key properties of tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 623.72 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 162226567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).