N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C26H25Cl4F2N5O3 — CID 88865680

About N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 88865680) has the molecular formula C26H25Cl4F2N5O3 and a molecular weight of 635.33 g/mol. Its IUPAC name is N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 88865680
• Molecular Formula: C26H25Cl4F2N5O3
• Molecular Weight: 635.33 g/mol
• Exact Mass: 633.07
• IUPAC Name: N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: C=C(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCC4CC4(Cl)Cl)c(OCC(F)F)cc3n2C)c1Cl
• InChI: InChI=1S/C26H25Cl4F2N5O3/c1-12(2)23(38)33-9-13-4-5-16(27)22(21(13)28)36-25-35-17-6-15(24(39)34-10-14-8-26(14,29)30)19(40-11-20(31)32)7-18(17)37(25)3/h4-7,14,20H,1,8-11H2,2-3H3,(H,33,38)(H,34,39)(H,35,36)
• InChIKey: WKTJWSUYFDPJBR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.33
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 88865680) is N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is C=C(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCC4CC4(Cl)Cl)c(OCC(F)F)cc3n2C)c1Cl.

What is the InChIKey of N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is WKTJWSUYFDPJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl4F2N5O3/c1-12(2)23(38)33-9-13-4-5-16(27)22(21(13)28)36-25-35-17-6-15(24(39)34-10-14-8-26(14,29)30)19(40-11-20(31)32)7-18(17)37(25)3/h4-7,14,20H,1,8-11H2,2-3H3,(H,33,38)(H,34,39)(H,35,36).

What are the key properties of N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 635.33 g/mol, XLogP of 6.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 88865680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).