[1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate

C28H28F3N3O5S — CID 18797031

IUPAC[1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
SMILESCCC(CC1NCCc2ccc(OS(=O)(=O)C(F)(F)F)cc21)NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-2-22(34-27(36)21-9-5-18(6-10-21)17-3-7-20(8-4-17)26(32)35)15-25-24-16-23(12-11-19(24)13-14-33-25)39-40(37,38)28(29,30)31/h3-12,16,22,25,33H,2,13-15H2,1H3,(H2,32,35)(H,34,36)
InChIKeyDTCOMBYFPDBRBZ-UHFFFAOYSA-N
MW575.61 g/mol
LogP4.47
Rot. Bonds9

About [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate

[1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 18797031) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID18797031
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Name[1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate
SMILESCCC(CC1NCCc2ccc(OS(=O)(=O)C(F)(F)F)cc21)NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-2-22(34-27(36)21-9-5-18(6-10-21)17-3-7-20(8-4-17)26(32)35)15-25-24-16-23(12-11-19(24)13-14-33-25)39-40(37,38)28(29,30)31/h3-12,16,22,25,33H,2,13-15H2,1H3,(H2,32,35)(H,34,36)
InChIKeyDTCOMBYFPDBRBZ-UHFFFAOYSA-N
XLogP4.47
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate (CID 18797031) is [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate is CCC(CC1NCCc2ccc(OS(=O)(=O)C(F)(F)F)cc21)NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is DTCOMBYFPDBRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-2-22(34-27(36)21-9-5-18(6-10-21)17-3-7-20(8-4-17)26(32)35)15-25-24-16-23(12-11-19(24)13-14-33-25)39-40(37,38)28(29,30)31/h3-12,16,22,25,33H,2,13-15H2,1H3,(H2,32,35)(H,34,36).
What are the key properties of [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate?
[1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 575.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-(4-carbamoylphenyl)benzoyl]amino]butyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18797031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).