N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C31H32F3N3O3S — CID 68932209

About N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 68932209) has the molecular formula C31H32F3N3O3S and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

• Compound Name: N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• PubChem CID: 68932209
• Molecular Formula: C31H32F3N3O3S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.21
• IUPAC Name: N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• SMILES: O=C(CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)NC1CCCc2cc(CN3CC=CC3)ccc21
• InChI: InChI=1S/C31H32F3N3O3S/c32-31(33,34)25-11-7-12-26(19-25)41(39,40)36-29(23-8-2-1-3-9-23)20-30(38)35-28-13-6-10-24-18-22(14-15-27(24)28)21-37-16-4-5-17-37/h1-5,7-9,11-12,14-15,18-19,28-29,36H,6,10,13,16-17,20-21H2,(H,35,38)
• InChIKey: HKJLLCSRVJJOFF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The IUPAC name of N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 68932209) is N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

What is the SMILES notation for N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The canonical SMILES for N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is O=C(CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)NC1CCCc2cc(CN3CC=CC3)ccc21.

What is the InChIKey of N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The InChIKey is HKJLLCSRVJJOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3S/c32-31(33,34)25-11-7-12-26(19-25)41(39,40)36-29(23-8-2-1-3-9-23)20-30(38)35-28-13-6-10-24-18-22(14-15-27(24)28)21-37-16-4-5-17-37/h1-5,7-9,11-12,14-15,18-19,28-29,36H,6,10,13,16-17,20-21H2,(H,35,38).

What are the key properties of N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 583.68 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 68932209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).