[2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

C27H27F3N2O4S — CID 18797049

IUPAC[2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESO=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27F3N2O4S/c28-27(29,30)37(34,35)36-25-13-12-22-14-17-32(19-24(22)18-25)16-5-4-15-31-26(33)23-10-8-21(9-11-23)20-6-2-1-3-7-20/h1-3,6-13,18H,4-5,14-17,19H2,(H,31,33)
InChIKeyMUBFHRQVIYYBCR-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.15
Rot. Bonds9

About [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

[2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 18797049) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID18797049
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name[2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESO=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27F3N2O4S/c28-27(29,30)37(34,35)36-25-13-12-22-14-17-32(19-24(22)18-25)16-5-4-15-31-26(33)23-10-8-21(9-11-23)20-6-2-1-3-7-20/h1-3,6-13,18H,4-5,14-17,19H2,(H,31,33)
InChIKeyMUBFHRQVIYYBCR-UHFFFAOYSA-N
XLogP5.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 18797049) is [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is MUBFHRQVIYYBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c28-27(29,30)37(34,35)36-25-13-12-22-14-17-32(19-24(22)18-25)16-5-4-15-31-26(33)23-10-8-21(9-11-23)20-6-2-1-3-7-20/h1-3,6-13,18H,4-5,14-17,19H2,(H,31,33).
What are the key properties of [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 532.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18797049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).