[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]carbamic acid

C32H25F3N6O4S — CID 67503796

IUPAC[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]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3c(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C32H25F3N6O4S/c33-32(34,35)46(44,45)40-22-7-3-6-20(18-22)26-27(19-11-13-21(14-12-19)31(15-5-16-31)39-30(42)43)41-25-10-4-17-36-28(25)37-24-9-2-1-8-23(24)29(41)38-26/h1-4,6-14,17-18,39-40H,5,15-16H2,(H,36,37)(H,42,43)
InChIKeyDXXOHZUMMUZHMZ-UHFFFAOYSA-N
MW646.65 g/mol
LogP7.23
Rot. Bonds6

About [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]carbamic acid

[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]carbamic acid (PubChem CID 67503796) has the molecular formula C32H25F3N6O4S and a molecular weight of 646.65 g/mol. Its IUPAC name is [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]carbamic acid.

Molecular Properties

Compound Name[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]carbamic acid
PubChem CID67503796
Molecular FormulaC32H25F3N6O4S
Molecular Weight646.65 g/mol
Exact Mass646.16
IUPAC Name[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]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3c(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C32H25F3N6O4S/c33-32(34,35)46(44,45)40-22-7-3-6-20(18-22)26-27(19-11-13-21(14-12-19)31(15-5-16-31)39-30(42)43)41-25-10-4-17-36-28(25)37-24-9-2-1-8-23(24)29(41)38-26/h1-4,6-14,17-18,39-40H,5,15-16H2,(H,36,37)(H,42,43)
InChIKeyDXXOHZUMMUZHMZ-UHFFFAOYSA-N
XLogP7.23
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]carbamic acid?
The IUPAC name of [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]carbamic acid (CID 67503796) is [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]carbamic acid.
What is the SMILES notation for [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]carbamic acid?
The canonical SMILES for [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]carbamic acid is O=C(O)NC1(c2ccc(-c3c(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of [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]carbamic acid?
The InChIKey is DXXOHZUMMUZHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O4S/c33-32(34,35)46(44,45)40-22-7-3-6-20(18-22)26-27(19-11-13-21(14-12-19)31(15-5-16-31)39-30(42)43)41-25-10-4-17-36-28(25)37-24-9-2-1-8-23(24)29(41)38-26/h1-4,6-14,17-18,39-40H,5,15-16H2,(H,36,37)(H,42,43).
What are the key properties of [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]carbamic acid?
[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]carbamic acid has a molecular weight of 646.65 g/mol, XLogP of 7.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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]carbamic acid is sourced from PubChem (CID 67503796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).