tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

C23H32F3N3O4 — CID 86643836

IUPACtert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C23H32F3N3O4/c1-22(2,3)33-20(30)18-6-5-17(28-11-9-27(4)10-12-28)15-19(18)29(21(31)23(24,25)26)16-7-13-32-14-8-16/h5-6,15-16H,7-14H2,1-4H3
InChIKeyVIQYAFNMWMBICL-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 86643836) has the molecular formula C23H32F3N3O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID86643836
Molecular FormulaC23H32F3N3O4
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Nametert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C23H32F3N3O4/c1-22(2,3)33-20(30)18-6-5-17(28-11-9-27(4)10-12-28)15-19(18)29(21(31)23(24,25)26)16-7-13-32-14-8-16/h5-6,15-16H,7-14H2,1-4H3
InChIKeyVIQYAFNMWMBICL-UHFFFAOYSA-N
XLogP3.47
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 86643836) is tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is CN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is VIQYAFNMWMBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O4/c1-22(2,3)33-20(30)18-6-5-17(28-11-9-27(4)10-12-28)15-19(18)29(21(31)23(24,25)26)16-7-13-32-14-8-16/h5-6,15-16H,7-14H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 471.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 86643836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).