tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

C33H34F3N5O5S — CID 146451201

About tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 146451201) has the molecular formula C33H34F3N5O5S and a molecular weight of 669.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 146451201
• Molecular Formula: C33H34F3N5O5S
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.22
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Cc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)C1
• InChI: InChI=1S/C33H34F3N5O5S/c1-33(2,3)46-32(42)41-16-8-11-22(19-41)17-27-37-15-13-25(39-27)23-12-7-14-38-31(23)45-26-18-24(34)30(29(36)28(26)35)40-47(43,44)20-21-9-5-4-6-10-21/h4-7,9-10,12-15,18,22,40H,8,11,16-17,19-20H2,1-3H3/t22-/m0/s1
• InChIKey: JANBNDOERHMIPN-QFIPXVFZSA-N
• XLogP: 6.88
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (CID 146451201) is tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?

The InChIKey is JANBNDOERHMIPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H34F3N5O5S/c1-33(2,3)46-32(42)41-16-8-11-22(19-41)17-27-37-15-13-25(39-27)23-12-7-14-38-31(23)45-26-18-24(34)30(29(36)28(26)35)40-47(43,44)20-21-9-5-4-6-10-21/h4-7,9-10,12-15,18,22,40H,8,11,16-17,19-20H2,1-3H3/t22-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 669.73 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146451201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).