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

C22H31F3N4O4 — CID 171492837

IUPACtert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C22H31F3N4O4/c1-21(2,3)33-20(32)29-11-9-13(10-12-29)5-8-16(30)28(4)15-7-6-14-17(22(23,24)25)19(31)27-26-18(14)15/h13,15H,5-12H2,1-4H3,(H,27,31)
InChIKeyGNTQUYBWYNMSAX-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.66
Rot. Bonds4

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

tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 171492837) has the molecular formula C22H31F3N4O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID171492837
Molecular FormulaC22H31F3N4O4
Molecular Weight472.51 g/mol
Exact Mass472.23
IUPAC Nametert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C22H31F3N4O4/c1-21(2,3)33-20(32)29-11-9-13(10-12-29)5-8-16(30)28(4)15-7-6-14-17(22(23,24)25)19(31)27-26-18(14)15/h13,15H,5-12H2,1-4H3,(H,27,31)
InChIKeyGNTQUYBWYNMSAX-UHFFFAOYSA-N
XLogP3.66
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate (CID 171492837) is tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate is CN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is GNTQUYBWYNMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O4/c1-21(2,3)33-20(32)29-11-9-13(10-12-29)5-8-16(30)28(4)15-7-6-14-17(22(23,24)25)19(31)27-26-18(14)15/h13,15H,5-12H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 171492837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).