tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C30H41F2N5O2 — CID 89299227

About tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 89299227) has the molecular formula C30H41F2N5O2 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 89299227
• Molecular Formula: C30H41F2N5O2
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: C=C(c1ccc(N2CCC(F)(F)CC2)nc1)N(C)c1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1
• InChI: InChI=1S/C30H41F2N5O2/c1-22-20-35(17-18-37(22)28(38)39-29(3,4)5)21-24-7-10-26(11-8-24)34(6)23(2)25-9-12-27(33-19-25)36-15-13-30(31,32)14-16-36/h7-12,19,22H,2,13-18,20-21H2,1,3-6H3/t22-/m0/s1
• InChIKey: ZJIQCPOBVGTVPQ-QFIPXVFZSA-N
• XLogP: 5.87
• TPSA: 52.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 89299227) is tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C=C(c1ccc(N2CCC(F)(F)CC2)nc1)N(C)c1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1.

What is the InChIKey of tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is ZJIQCPOBVGTVPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H41F2N5O2/c1-22-20-35(17-18-37(22)28(38)39-29(3,4)5)21-24-7-10-26(11-8-24)34(6)23(2)25-9-12-27(33-19-25)36-15-13-30(31,32)14-16-36/h7-12,19,22H,2,13-18,20-21H2,1,3-6H3/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]ethenyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89299227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).