tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

C32H38F3N5O3 — CID 90007538

About tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 90007538) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
• PubChem CID: 90007538
• Molecular Formula: C32H38F3N5O3
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.29
• IUPAC Name: tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
• SMILES: Cc1cc(Nc2ncc(C(F)(F)F)c(C(CC(N)=O)Cc3ccccc3)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H38F3N5O3/c1-20-16-24(10-11-25(20)22-12-14-40(15-13-22)30(42)43-31(2,3)4)38-29-37-19-26(32(33,34)35)28(39-29)23(18-27(36)41)17-21-8-6-5-7-9-21/h5-11,16,19,22-23H,12-15,17-18H2,1-4H3,(H2,36,41)(H,37,38,39)
• InChIKey: ILGXAGSSKOQBBS-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (CID 90007538) is tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is Cc1cc(Nc2ncc(C(F)(F)F)c(C(CC(N)=O)Cc3ccccc3)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?

The InChIKey is ILGXAGSSKOQBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O3/c1-20-16-24(10-11-25(20)22-12-14-40(15-13-22)30(42)43-31(2,3)4)38-29-37-19-26(32(33,34)35)28(39-29)23(18-27(36)41)17-21-8-6-5-7-9-21/h5-11,16,19,22-23H,12-15,17-18H2,1-4H3,(H2,36,41)(H,37,38,39).

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

tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 597.68 g/mol, XLogP of 6.86, 8 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-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90007538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).