N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide

C27H22F5N3O6S — CID 130277493

IUPACN-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
SMILESCOCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H22F5N3O6S/c1-39-11-12-42(37,38)19-8-5-16(6-9-19)13-23(36)33-18-7-10-21-20(14-18)34-25(26(28,29)30)35(21)15-17-3-2-4-22-24(17)41-27(31,32)40-22/h2-10,14H,11-13,15H2,1H3,(H,33,36)
InChIKeyGQRMJLIKXKKPRW-UHFFFAOYSA-N
MW611.55 g/mol
LogP5.03
Rot. Bonds9

About N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide

N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide (PubChem CID 130277493) has the molecular formula C27H22F5N3O6S and a molecular weight of 611.55 g/mol. Its IUPAC name is N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
PubChem CID130277493
Molecular FormulaC27H22F5N3O6S
Molecular Weight611.55 g/mol
Exact Mass611.11
IUPAC NameN-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
SMILESCOCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H22F5N3O6S/c1-39-11-12-42(37,38)19-8-5-16(6-9-19)13-23(36)33-18-7-10-21-20(14-18)34-25(26(28,29)30)35(21)15-17-3-2-4-22-24(17)41-27(31,32)40-22/h2-10,14H,11-13,15H2,1H3,(H,33,36)
InChIKeyGQRMJLIKXKKPRW-UHFFFAOYSA-N
XLogP5.03
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide (CID 130277493) is N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide is COCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The InChIKey is GQRMJLIKXKKPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O6S/c1-39-11-12-42(37,38)19-8-5-16(6-9-19)13-23(36)33-18-7-10-21-20(14-18)34-25(26(28,29)30)35(21)15-17-3-2-4-22-24(17)41-27(31,32)40-22/h2-10,14H,11-13,15H2,1H3,(H,33,36).
What are the key properties of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide has a molecular weight of 611.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 130277493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).