tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate

C21H29F3N4O4 — CID 171493412

IUPACtert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)NC2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N4O4/c1-20(2,3)32-19(31)28-10-8-12(9-11-28)4-7-15(29)25-14-6-5-13-16(21(22,23)24)18(30)27-26-17(13)14/h12,14H,4-11H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyNGXMAFPCKHUNJF-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate (PubChem CID 171493412) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate
PubChem CID171493412
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Nametert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)NC2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N4O4/c1-20(2,3)32-19(31)28-10-8-12(9-11-28)4-7-15(29)25-14-6-5-13-16(21(22,23)24)18(30)27-26-17(13)14/h12,14H,4-11H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyNGXMAFPCKHUNJF-UHFFFAOYSA-N
XLogP3.32
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate (CID 171493412) is tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(=O)NC2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate?
The InChIKey is NGXMAFPCKHUNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4/c1-20(2,3)32-19(31)28-10-8-12(9-11-28)4-7-15(29)25-14-6-5-13-16(21(22,23)24)18(30)27-26-17(13)14/h12,14H,4-11H2,1-3H3,(H,25,29)(H,27,30).
What are the key properties of tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-oxo-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 171493412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).