4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide

C26H17F6N3O3 — CID 175986787

About 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide

4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 175986787) has the molecular formula C26H17F6N3O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 175986787
• Molecular Formula: C26H17F6N3O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 533.12
• IUPAC Name: 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide
• SMILES: O=C(NCc1ccc(C(F)(F)F)cc1)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H17F6N3O3/c27-25(28,29)17-9-5-15(6-10-17)13-34-24(36)20-14-33-23(16-7-11-18(12-8-16)26(30,31)32)22(20)19-3-1-2-4-21(19)35(37)38/h1-12,14,33H,13H2,(H,34,36)
• InChIKey: ATBRZUOEKMQHPY-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 88.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide (CID 175986787) is 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide?

The InChIKey is ATBRZUOEKMQHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N3O3/c27-25(28,29)17-9-5-15(6-10-17)13-34-24(36)20-14-33-23(16-7-11-18(12-8-16)26(30,31)32)22(20)19-3-1-2-4-21(19)35(37)38/h1-12,14,33H,13H2,(H,34,36).

What are the key properties of 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide?

4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 175986787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).