3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine

C65H53F6N9O4S2 — CID 158891820

IUPAC3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine
SMILESCC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.NC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C33H27F3N4O2S.C32H26F3N5O2S/c1-32(16-6-17-32)24-14-12-22(13-15-24)29-28(23-8-4-7-21(19-23)20-43(41,42)33(34,35)36)39-31-25-9-2-3-10-26(25)38-30-27(40(29)31)11-5-18-37-30;33-32(34,35)43(41,42)19-20-6-3-7-22(18-20)27-28(21-11-13-23(14-12-21)31(36)15-5-16-31)40-26-10-4-17-37-29(26)38-25-9-2-1-8-24(25)30(40)39-27/h2-5,7-15,18-19H,6,16-17,20H2,1H3,(H,37,38);1-4,6-14,17-18H,5,15-16,19,36H2,(H,37,38)
InChIKeyJEIHNOPOVFVQFA-UHFFFAOYSA-N
MW1202.32 g/mol
LogP15.30
Rot. Bonds10

About 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine

3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine (PubChem CID 158891820) has the molecular formula C65H53F6N9O4S2 and a molecular weight of 1202.32 g/mol. Its IUPAC name is 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine
PubChem CID158891820
Molecular FormulaC65H53F6N9O4S2
Molecular Weight1202.32 g/mol
Exact Mass1201.36
IUPAC Name3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine
SMILESCC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.NC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C33H27F3N4O2S.C32H26F3N5O2S/c1-32(16-6-17-32)24-14-12-22(13-15-24)29-28(23-8-4-7-21(19-23)20-43(41,42)33(34,35)36)39-31-25-9-2-3-10-26(25)38-30-27(40(29)31)11-5-18-37-30;33-32(34,35)43(41,42)19-20-6-3-7-22(18-20)27-28(21-11-13-23(14-12-21)31(36)15-5-16-31)40-26-10-4-17-37-29(26)38-25-9-2-1-8-24(25)30(40)39-27/h2-5,7-15,18-19H,6,16-17,20H2,1H3,(H,37,38);1-4,6-14,17-18H,5,15-16,19,36H2,(H,37,38)
InChIKeyJEIHNOPOVFVQFA-UHFFFAOYSA-N
XLogP15.30
TPSA179.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.32
LogP ≤ 515.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine?
The IUPAC name of 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine (CID 158891820) is 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine?
The canonical SMILES for 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine is CC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.NC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine?
The InChIKey is JEIHNOPOVFVQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O2S.C32H26F3N5O2S/c1-32(16-6-17-32)24-14-12-22(13-15-24)29-28(23-8-4-7-21(19-23)20-43(41,42)33(34,35)36)39-31-25-9-2-3-10-26(25)38-30-27(40(29)31)11-5-18-37-30;33-32(34,35)43(41,42)19-20-6-3-7-22(18-20)27-28(21-11-13-23(14-12-21)31(36)15-5-16-31)40-26-10-4-17-37-29(26)38-25-9-2-1-8-24(25)30(40)39-27/h2-5,7-15,18-19H,6,16-17,20H2,1H3,(H,37,38);1-4,6-14,17-18H,5,15-16,19,36H2,(H,37,38).
What are the key properties of 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine?
3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine has a molecular weight of 1202.32 g/mol, XLogP of 15.30, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylcyclobutyl)phenyl]-4-[3-(trifluoromethylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;1-[4-[4-[3-(trifluoromethylsulfonylmethyl)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]cyclobutan-1-amine is sourced from PubChem (CID 158891820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).