[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate

C36H32F3N5O5S — CID 86664676

IUPAC[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C36H32F3N5O5S/c1-34(2,3)48-33(45)43-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(18-14-22)49-50(46,47)36(37,38)39)42-32-26-8-4-5-9-27(26)41-31-28(44(30)32)10-6-21-40-31/h4-6,8-18,21H,7,19-20H2,1-3H3,(H,40,41)(H,43,45)
InChIKeyNXXGDMJKMBCIFG-UHFFFAOYSA-N
MW703.74 g/mol
LogP8.46
Rot. Bonds6

About [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate

[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 86664676) has the molecular formula C36H32F3N5O5S and a molecular weight of 703.74 g/mol. Its IUPAC name is [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID86664676
Molecular FormulaC36H32F3N5O5S
Molecular Weight703.74 g/mol
Exact Mass703.21
IUPAC Name[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C36H32F3N5O5S/c1-34(2,3)48-33(45)43-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(18-14-22)49-50(46,47)36(37,38)39)42-32-26-8-4-5-9-27(26)41-31-28(44(30)32)10-6-21-40-31/h4-6,8-18,21H,7,19-20H2,1-3H3,(H,40,41)(H,43,45)
InChIKeyNXXGDMJKMBCIFG-UHFFFAOYSA-N
XLogP8.46
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[1-[2-Fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] carbamate
CID 67516417
1-[2-Fluoro-4-[4-(4-methoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
CID 68067018
tert-butyl N-[1-[4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
CID 69087662
tert-butyl N-[1-[4-[4-[3-(trifluoromethylsulfonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
CID 69087663
[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate
CID 123384793
[3-[2-[4-[(2-Methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate
CID 123539389
tert-butyl N-[1-[4-[4-[4-(trifluoromethylsulfanylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
CID 144376495
[4-[7,8-Bis(ethenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaen-4-yl]phenyl] trifluoromethanesulfonate
CID 144376509
tert-butyl N-[1-[4-[4-[3-(trifluoromethylsulfanylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
CID 144376521
Tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
CID 67503023
Tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
CID 67503382
[1-[4-[4-(4-Hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
CID 67503725

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate (CID 86664676) is [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is NXXGDMJKMBCIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O5S/c1-34(2,3)48-33(45)43-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(18-14-22)49-50(46,47)36(37,38)39)42-32-26-8-4-5-9-27(26)41-31-28(44(30)32)10-6-21-40-31/h4-6,8-18,21H,7,19-20H2,1-3H3,(H,40,41)(H,43,45).
What are the key properties of [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate?
[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 703.74 g/mol, XLogP of 8.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86664676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).