1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C25H26F5N5O5S — CID 130277505

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCN1CCN(S(C)(=O)=O)CCC1CNC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C25H26F5N5O5S/c1-33-10-11-34(41(2,37)38)9-8-17(33)13-31-22(36)15-6-7-19-18(12-15)32-23(24(26,27)28)35(19)14-16-4-3-5-20-21(16)40-25(29,30)39-20/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,31,36)
InChIKeyGPQFNZOKUXPRFN-UHFFFAOYSA-N
MW603.57 g/mol
LogP3.12
Rot. Bonds6

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277505) has the molecular formula C25H26F5N5O5S and a molecular weight of 603.57 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277505
Molecular FormulaC25H26F5N5O5S
Molecular Weight603.57 g/mol
Exact Mass603.16
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCN1CCN(S(C)(=O)=O)CCC1CNC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C25H26F5N5O5S/c1-33-10-11-34(41(2,37)38)9-8-17(33)13-31-22(36)15-6-7-19-18(12-15)32-23(24(26,27)28)35(19)14-16-4-3-5-20-21(16)40-25(29,30)39-20/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,31,36)
InChIKeyGPQFNZOKUXPRFN-UHFFFAOYSA-N
XLogP3.12
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277505) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CN1CCN(S(C)(=O)=O)CCC1CNC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is GPQFNZOKUXPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N5O5S/c1-33-10-11-34(41(2,37)38)9-8-17(33)13-31-22(36)15-6-7-19-18(12-15)32-23(24(26,27)28)35(19)14-16-4-3-5-20-21(16)40-25(29,30)39-20/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,31,36).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 603.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).