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

C27H29Cl4F2N5O3 — CID 56838442

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

N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56838442) has the molecular formula C27H29Cl4F2N5O3 and a molecular weight of 651.37 g/mol. Its IUPAC name is N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 56838442
• Molecular Formula: C27H29Cl4F2N5O3
• Molecular Weight: 651.37 g/mol
• Exact Mass: 649.10
• IUPAC Name: N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC3CC3(Cl)Cl)c(OCC(F)F)cc21
• InChI: InChI=1S/C27H29Cl4F2N5O3/c1-26(2,3)24(40)35-10-13-5-6-16(28)22(21(13)29)37-25-36-17-7-15(23(39)34-11-14-9-27(14,30)31)19(41-12-20(32)33)8-18(17)38(25)4/h5-8,14,20H,9-12H2,1-4H3,(H,34,39)(H,35,40)(H,36,37)
• InChIKey: MLCQNIFTBYXZTD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.37
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 56838442) is N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)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-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC3CC3(Cl)Cl)c(OCC(F)F)cc21.

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

The InChIKey is MLCQNIFTBYXZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl4F2N5O3/c1-26(2,3)24(40)35-10-13-5-6-16(28)22(21(13)29)37-25-36-17-7-15(23(39)34-11-14-9-27(14,30)31)19(41-12-20(32)33)8-18(17)38(25)4/h5-8,14,20H,9-12H2,1-4H3,(H,34,39)(H,35,40)(H,36,37).

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

N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 651.37 g/mol, XLogP of 6.85, 10 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-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56838442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).