2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

C25H21Cl2F3N4O2 — CID 67504003

About 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67504003) has the molecular formula C25H21Cl2F3N4O2 and a molecular weight of 537.37 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 67504003
• Molecular Formula: C25H21Cl2F3N4O2
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.10
• IUPAC Name: 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
• SMILES: CC1(C)Cc2c3c(cc(C(=O)Nc4ccc(C(F)(F)F)cc4)c2O1)NC(Nc1c(Cl)cccc1Cl)N3
• InChI: InChI=1S/C25H21Cl2F3N4O2/c1-24(2)11-15-19-18(32-23(33-19)34-20-16(26)4-3-5-17(20)27)10-14(21(15)36-24)22(35)31-13-8-6-12(7-9-13)25(28,29)30/h3-10,23,32-34H,11H2,1-2H3,(H,31,35)
• InChIKey: CXPVWMZMOCJUQX-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 74.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

The IUPAC name of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67504003) is 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

The canonical SMILES for 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c3c(cc(C(=O)Nc4ccc(C(F)(F)F)cc4)c2O1)NC(Nc1c(Cl)cccc1Cl)N3.

What is the InChIKey of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

The InChIKey is CXPVWMZMOCJUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O2/c1-24(2)11-15-19-18(32-23(33-19)34-20-16(26)4-3-5-17(20)27)10-14(21(15)36-24)22(35)31-13-8-6-12(7-9-13)25(28,29)30/h3-10,23,32-34H,11H2,1-2H3,(H,31,35).

What are the key properties of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 537.37 g/mol, XLogP of 7.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichloroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67504003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).