[5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate

C43H38F4N2O5 — CID 87548662

IUPAC[5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate
SMILESO=C(NC1(C(=O)OC(=O)C2(NC(=O)c3cccc4c3CCCC4)Cc3ccc(C(F)(F)F)cc3C2)Cc2ccc(F)cc2C1)c1cccc2c1CCCC2
InChIInChI=1S/C43H38F4N2O5/c44-32-18-16-28-22-42(24-30(28)20-32,49-38(51)36-14-6-10-26-8-2-4-12-34(26)36)40(53)54-39(52)41(21-27-15-17-31(43(45,46)47)19-29(27)23-41)48-37(50)35-13-5-9-25-7-1-3-11-33(25)35/h5-6,9-10,13-20H,1-4,7-8,11-12,21-24H2,(H,48,50)(H,49,51)
InChIKeyOQUYFFJFRTXVCT-UHFFFAOYSA-N
MW738.78 g/mol
LogP6.91
Rot. Bonds6

About [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate

[5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate (PubChem CID 87548662) has the molecular formula C43H38F4N2O5 and a molecular weight of 738.78 g/mol. Its IUPAC name is [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name[5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate
PubChem CID87548662
Molecular FormulaC43H38F4N2O5
Molecular Weight738.78 g/mol
Exact Mass738.27
IUPAC Name[5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate
SMILESO=C(NC1(C(=O)OC(=O)C2(NC(=O)c3cccc4c3CCCC4)Cc3ccc(C(F)(F)F)cc3C2)Cc2ccc(F)cc2C1)c1cccc2c1CCCC2
InChIInChI=1S/C43H38F4N2O5/c44-32-18-16-28-22-42(24-30(28)20-32,49-38(51)36-14-6-10-26-8-2-4-12-34(26)36)40(53)54-39(52)41(21-27-15-17-31(43(45,46)47)19-29(27)23-41)48-37(50)35-13-5-9-25-7-1-3-11-33(25)35/h5-6,9-10,13-20H,1-4,7-8,11-12,21-24H2,(H,48,50)(H,49,51)
InChIKeyOQUYFFJFRTXVCT-UHFFFAOYSA-N
XLogP6.91
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.78
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate 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 [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate (CID 87548662) is [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate is O=C(NC1(C(=O)OC(=O)C2(NC(=O)c3cccc4c3CCCC4)Cc3ccc(C(F)(F)F)cc3C2)Cc2ccc(F)cc2C1)c1cccc2c1CCCC2.
What is the InChIKey of [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate?
The InChIKey is OQUYFFJFRTXVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F4N2O5/c44-32-18-16-28-22-42(24-30(28)20-32,49-38(51)36-14-6-10-26-8-2-4-12-34(26)36)40(53)54-39(52)41(21-27-15-17-31(43(45,46)47)19-29(27)23-41)48-37(50)35-13-5-9-25-7-1-3-11-33(25)35/h5-6,9-10,13-20H,1-4,7-8,11-12,21-24H2,(H,48,50)(H,49,51).
What are the key properties of [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate?
[5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate has a molecular weight of 738.78 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 87548662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).