N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide

C24H26F3N3O4S — CID 163200530

IUPACN-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C24H26F3N3O4S/c1-15(2)29-20-13-16(21(31)28-23(3)9-11-35(33,34)12-10-23)7-8-19(20)30(22(29)32)18-6-4-5-17(14-18)24(25,26)27/h4-8,13-15H,9-12H2,1-3H3,(H,28,31)
InChIKeyMFGNIPBHXKCEPF-UHFFFAOYSA-N
MW509.55 g/mol
LogP4.09
Rot. Bonds4

About N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide

N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide (PubChem CID 163200530) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide
PubChem CID163200530
Molecular FormulaC24H26F3N3O4S
Molecular Weight509.55 g/mol
Exact Mass509.16
IUPAC NameN-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C24H26F3N3O4S/c1-15(2)29-20-13-16(21(31)28-23(3)9-11-35(33,34)12-10-23)7-8-19(20)30(22(29)32)18-6-4-5-17(14-18)24(25,26)27/h4-8,13-15H,9-12H2,1-3H3,(H,28,31)
InChIKeyMFGNIPBHXKCEPF-UHFFFAOYSA-N
XLogP4.09
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide (CID 163200530) is N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide?
The InChIKey is MFGNIPBHXKCEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c1-15(2)29-20-13-16(21(31)28-23(3)9-11-35(33,34)12-10-23)7-8-19(20)30(22(29)32)18-6-4-5-17(14-18)24(25,26)27/h4-8,13-15H,9-12H2,1-3H3,(H,28,31).
What are the key properties of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide?
N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 163200530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).