(Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

C29H23ClF4N4O6 — CID 67503578

About (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

(Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503578) has the molecular formula C29H23ClF4N4O6 and a molecular weight of 634.97 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 67503578
• Molecular Formula: C29H23ClF4N4O6
• Molecular Weight: 634.97 g/mol
• Exact Mass: 634.12
• IUPAC Name: (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
• SMILES: CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C25H19ClF4N4O2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-10H,11H2,1-2H3,(H,31,35)(H2,32,33,34);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: LQXANPXGDVDGQB-BTJKTKAUSA-N
• XLogP: 6.80
• TPSA: 153.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.97
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?

The IUPAC name of (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503578) is (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?

The canonical SMILES for (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?

The InChIKey is LQXANPXGDVDGQB-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H19ClF4N4O2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-10H,11H2,1-2H3,(H,31,35)(H2,32,33,34);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?

(Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 634.97 g/mol, XLogP of 6.80, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).