tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate

C20H22F3N5O3 — CID 118047281

IUPACtert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]c4nc(C(F)(F)F)ccc4c3n2)CC1
InChIInChI=1S/C20H22F3N5O3/c1-19(2,3)31-18(30)27-8-6-11(7-9-27)13-10-15(29)28-17(24-13)12-4-5-14(20(21,22)23)25-16(12)26-28/h4-5,10-11H,6-9H2,1-3H3,(H,25,26)
InChIKeyAXQFXDGZPMEIEP-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate

tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate (PubChem CID 118047281) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate
PubChem CID118047281
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Nametert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]c4nc(C(F)(F)F)ccc4c3n2)CC1
InChIInChI=1S/C20H22F3N5O3/c1-19(2,3)31-18(30)27-8-6-11(7-9-27)13-10-15(29)28-17(24-13)12-4-5-14(20(21,22)23)25-16(12)26-28/h4-5,10-11H,6-9H2,1-3H3,(H,25,26)
InChIKeyAXQFXDGZPMEIEP-UHFFFAOYSA-N
XLogP3.70
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate
CID 164553554
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
[6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate
CID 67082368
tert-butyl 4-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 91331966
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 178148027
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate (CID 118047281) is tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]c4nc(C(F)(F)F)ccc4c3n2)CC1.
What is the InChIKey of tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate?
The InChIKey is AXQFXDGZPMEIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-19(2,3)31-18(30)27-8-6-11(7-9-27)13-10-15(29)28-17(24-13)12-4-5-14(20(21,22)23)25-16(12)26-28/h4-5,10-11H,6-9H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate has a molecular weight of 437.42 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-oxo-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118047281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).