1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C27H17F5N4O4 — CID 155926770

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESO=C(NCC1=CC2=NC=CC(=O)C2C=C1)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C27H17F5N4O4/c28-26(29,30)25-35-19-11-15(24(38)34-12-14-4-6-17-18(10-14)33-9-8-21(17)37)5-7-20(19)36(25)13-16-2-1-3-22-23(16)40-27(31,32)39-22/h1-11,17H,12-13H2,(H,34,38)
InChIKeyNETSLMBIOOPEFD-UHFFFAOYSA-N
MW556.45 g/mol
LogP4.80
Rot. Bonds5

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 155926770) has the molecular formula C27H17F5N4O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID155926770
Molecular FormulaC27H17F5N4O4
Molecular Weight556.45 g/mol
Exact Mass556.12
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESO=C(NCC1=CC2=NC=CC(=O)C2C=C1)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C27H17F5N4O4/c28-26(29,30)25-35-19-11-15(24(38)34-12-14-4-6-17-18(10-14)33-9-8-21(17)37)5-7-20(19)36(25)13-16-2-1-3-22-23(16)40-27(31,32)39-22/h1-11,17H,12-13H2,(H,34,38)
InChIKeyNETSLMBIOOPEFD-UHFFFAOYSA-N
XLogP4.80
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 155926770) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-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-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is O=C(NCC1=CC2=NC=CC(=O)C2C=C1)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-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is NETSLMBIOOPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N4O4/c28-26(29,30)25-35-19-11-15(24(38)34-12-14-4-6-17-18(10-14)33-9-8-21(17)37)5-7-20(19)36(25)13-16-2-1-3-22-23(16)40-27(31,32)39-22/h1-11,17H,12-13H2,(H,34,38).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 556.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-oxo-4aH-quinolin-7-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 155926770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).