5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide

C26H26Cl2F3N3O2 — CID 69242691

About 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide

5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 69242691) has the molecular formula C26H26Cl2F3N3O2 and a molecular weight of 540.41 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide
• PubChem CID: 69242691
• Molecular Formula: C26H26Cl2F3N3O2
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.14
• IUPAC Name: 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NN2CCCCC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1OCCC(F)(F)F
• InChI: InChI=1S/C26H26Cl2F3N3O2/c1-17-20(25(35)32-33-12-5-2-6-13-33)16-23(19-10-9-18(27)15-21(19)28)34(17)22-7-3-4-8-24(22)36-14-11-26(29,30)31/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,32,35)
• InChIKey: RUARMQVWJGNJIO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide (CID 69242691) is 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1OCCC(F)(F)F.

What is the InChIKey of 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide?

The InChIKey is RUARMQVWJGNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O2/c1-17-20(25(35)32-33-12-5-2-6-13-33)16-23(19-10-9-18(27)15-21(19)28)34(17)22-7-3-4-8-24(22)36-14-11-26(29,30)31/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,32,35).

What are the key properties of 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide?

5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 540.41 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 69242691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).