2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

C25H23ClF3N5O2 — CID 67502705

About 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67502705) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 67502705
• Molecular Formula: C25H23ClF3N5O2
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
• SMILES: Cc1cccc(Cl)c1NC1Nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c2N1)CC(C)(C)O3
• InChI: InChI=1S/C25H23ClF3N5O2/c1-12-5-4-6-16(26)19(12)33-23-31-17-9-14(21-15(20(17)34-23)10-24(2,3)36-21)22(35)32-18-8-7-13(11-30-18)25(27,28)29/h4-9,11,23,31,33-34H,10H2,1-3H3,(H,30,32,35)
• InChIKey: RANGDHFLCLRVPA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

The IUPAC name of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67502705) is 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is Cc1cccc(Cl)c1NC1Nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c2N1)CC(C)(C)O3.

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

The InChIKey is RANGDHFLCLRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-12-5-4-6-16(26)19(12)33-23-31-17-9-14(21-15(20(17)34-23)10-24(2,3)36-21)22(35)32-18-8-7-13(11-30-18)25(27,28)29/h4-9,11,23,31,33-34H,10H2,1-3H3,(H,30,32,35).

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

2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 6.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67502705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).