tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine

C42H52F8N9O3S+ — CID 159721041

About tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine

tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine (PubChem CID 159721041) has the molecular formula C42H52F8N9O3S+ and a molecular weight of 914.99 g/mol. Its IUPAC name is tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine.

Molecular Properties

• Compound Name: tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine
• PubChem CID: 159721041
• Molecular Formula: C42H52F8N9O3S+
• Molecular Weight: 914.99 g/mol
• Exact Mass: 914.38
• IUPAC Name: tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc([C@@](N[S+](O)C(C)(C)C)(c3ccc(F)cc3)C(F)(F)F)cn2)CC1.N[C@@](c1ccc(F)cc1)(c1cnc(N2CCCCC2)nc1)C(F)(F)F
• InChI: InChI=1S/C25H34F4N5O3S.C17H18F4N4/c1-22(2,3)37-21(35)34-13-11-33(12-14-34)20-30-15-18(16-31-20)24(25(27,28)29,32-38(36)23(4,5)6)17-7-9-19(26)10-8-17;18-14-6-4-12(5-7-14)16(22,17(19,20)21)13-10-23-15(24-11-13)25-8-2-1-3-9-25/h7-10,15-16,32,36H,11-14H2,1-6H3;4-7,10-11H,1-3,8-9,22H2/q+1;/t24-,38?;16-/m00/s1
• InChIKey: NAAQVRXQKFVGCT-SZUDSWAKSA-N
• XLogP: 8.24
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.99
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

The IUPAC name of tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine (CID 159721041) is tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine.

What is the SMILES notation for tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

The canonical SMILES for tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine is CC(C)(C)OC(=O)N1CCN(c2ncc([C@@](N[S+](O)C(C)(C)C)(c3ccc(F)cc3)C(F)(F)F)cn2)CC1.N[C@@](c1ccc(F)cc1)(c1cnc(N2CCCCC2)nc1)C(F)(F)F.

What is the InChIKey of tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

The InChIKey is NAAQVRXQKFVGCT-SZUDSWAKSA-N. The full InChI is InChI=1S/C25H34F4N5O3S.C17H18F4N4/c1-22(2,3)37-21(35)34-13-11-33(12-14-34)20-30-15-18(16-31-20)24(25(27,28)29,32-38(36)23(4,5)6)17-7-9-19(26)10-8-17;18-14-6-4-12(5-7-14)16(22,17(19,20)21)13-10-23-15(24-11-13)25-8-2-1-3-9-25/h7-10,15-16,32,36H,11-14H2,1-6H3;4-7,10-11H,1-3,8-9,22H2/q+1;/t24-,38?;16-/m00/s1.

What are the key properties of tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine has a molecular weight of 914.99 g/mol, XLogP of 8.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine is sourced from PubChem (CID 159721041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).