tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate

C25H33F2N3O4S — CID 152524450

IUPACtert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CNS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H33F2N3O4S/c1-17-15-30(22(14-28-35(5,32)33)16-29(17)24(31)34-25(2,3)4)23(18-6-10-20(26)11-7-18)19-8-12-21(27)13-9-19/h6-13,17,22-23,28H,14-16H2,1-5H3/t17-,22+/m0/s1
InChIKeyYIFDEKRAANURHB-HTAPYJJXSA-N
MW509.62 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 152524450) has the molecular formula C25H33F2N3O4S and a molecular weight of 509.62 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate
PubChem CID152524450
Molecular FormulaC25H33F2N3O4S
Molecular Weight509.62 g/mol
Exact Mass509.22
IUPAC Nametert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CNS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H33F2N3O4S/c1-17-15-30(22(14-28-35(5,32)33)16-29(17)24(31)34-25(2,3)4)23(18-6-10-20(26)11-7-18)19-8-12-21(27)13-9-19/h6-13,17,22-23,28H,14-16H2,1-5H3/t17-,22+/m0/s1
InChIKeyYIFDEKRAANURHB-HTAPYJJXSA-N
XLogP3.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate (CID 152524450) is tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CNS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is YIFDEKRAANURHB-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H33F2N3O4S/c1-17-15-30(22(14-28-35(5,32)33)16-29(17)24(31)34-25(2,3)4)23(18-6-10-20(26)11-7-18)19-8-12-21(27)13-9-19/h6-13,17,22-23,28H,14-16H2,1-5H3/t17-,22+/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 509.62 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(methanesulfonamidomethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 152524450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).