benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate

C22H20F3N5O2 — CID 177203056

IUPACbenzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)Nc1cccnc1-n1c2cnc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)19-27-13-17-21(28-16-7-4-10-26-18(16)30(17)19)8-11-29(12-9-21)20(31)32-14-15-5-2-1-3-6-15/h1-7,10,13,28H,8-9,11-12,14H2
InChIKeyDPRRBOFDRMIUAQ-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.34
Rot. Bonds2

About benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate

benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate (PubChem CID 177203056) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
PubChem CID177203056
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Namebenzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)Nc1cccnc1-n1c2cnc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)19-27-13-17-21(28-16-7-4-10-26-18(16)30(17)19)8-11-29(12-9-21)20(31)32-14-15-5-2-1-3-6-15/h1-7,10,13,28H,8-9,11-12,14H2
InChIKeyDPRRBOFDRMIUAQ-UHFFFAOYSA-N
XLogP4.34
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
benzyl spiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-piperidine]-1'-carboxylate
CID 163321248
benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
CID 70814360
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 118030495
benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
CID 70814282
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 121378621
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate (CID 177203056) is benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)Nc1cccnc1-n1c2cnc1C(F)(F)F.
What is the InChIKey of benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The InChIKey is DPRRBOFDRMIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)19-27-13-17-21(28-16-7-4-10-26-18(16)30(17)19)8-11-29(12-9-21)20(31)32-14-15-5-2-1-3-6-15/h1-7,10,13,28H,8-9,11-12,14H2.
What are the key properties of benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate has a molecular weight of 443.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177203056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).