N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane

C68H62F6N12O6S2 — CID 158538150

About N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane

N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane (PubChem CID 158538150) has the molecular formula C68H62F6N12O6S2 and a molecular weight of 1321.44 g/mol. Its IUPAC name is N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane.

Molecular Properties

• Compound Name: N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane
• PubChem CID: 158538150
• Molecular Formula: C68H62F6N12O6S2
• Molecular Weight: 1321.44 g/mol
• Exact Mass: 1320.43
• IUPAC Name: N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane
• SMILES: C.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.NC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
• InChI: InChI=1S/C36H33F3N6O4S.C31H25F3N6O2S.CH4/c1-34(2,3)49-33(46)43-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(18-14-22)44-50(47,48)36(37,38)39)42-32-26-8-4-5-9-27(26)41-31-28(45(30)32)10-6-21-40-31;32-31(33,34)43(41,42)39-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)30(35)16-4-17-30)40-25-7-3-18-36-28(25)37-24-6-2-1-5-23(24)29(40)38-26;/h4-6,8-18,21,44H,7,19-20H2,1-3H3,(H,40,41)(H,43,46);1-3,5-15,18,39H,4,16-17,35H2,(H,36,37);1H4
• InChIKey: HOEQZTNNHQELPG-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 242.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1321.44
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane?

The IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane (CID 158538150) is N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane.

What is the SMILES notation for N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane?

The canonical SMILES for N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane is C.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.NC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.

What is the InChIKey of N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane?

The InChIKey is HOEQZTNNHQELPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N6O4S.C31H25F3N6O2S.CH4/c1-34(2,3)49-33(46)43-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(18-14-22)44-50(47,48)36(37,38)39)42-32-26-8-4-5-9-27(26)41-31-28(45(30)32)10-6-21-40-31;32-31(33,34)43(41,42)39-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)30(35)16-4-17-30)40-25-7-3-18-36-28(25)37-24-6-2-1-5-23(24)29(40)38-26;/h4-6,8-18,21,44H,7,19-20H2,1-3H3,(H,40,41)(H,43,46);1-3,5-15,18,39H,4,16-17,35H2,(H,36,37);1H4.

What are the key properties of N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane?

N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane has a molecular weight of 1321.44 g/mol, XLogP of 16.05, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(1-aminocyclobutyl)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]-1,1,1-trifluoromethanesulfonamide;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;methane is sourced from PubChem (CID 158538150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).