N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

C18H22F3N3O3S — CID 24981758

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESCC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22F3N3O3S/c1-12(2)9-23(13-7-8-28(26,27)11-13)16(25)10-24-15-6-4-3-5-14(15)22-17(24)18(19,20)21/h3-6,12-13H,7-11H2,1-2H3
InChIKeyXCAVUKGCKMXJHA-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.73
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (PubChem CID 24981758) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
PubChem CID24981758
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESCC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22F3N3O3S/c1-12(2)9-23(13-7-8-28(26,27)11-13)16(25)10-24-15-6-4-3-5-14(15)22-17(24)18(19,20)21/h3-6,12-13H,7-11H2,1-2H3
InChIKeyXCAVUKGCKMXJHA-UHFFFAOYSA-N
XLogP2.73
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (CID 24981758) is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is CC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The InChIKey is XCAVUKGCKMXJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-12(2)9-23(13-7-8-28(26,27)11-13)16(25)10-24-15-6-4-3-5-14(15)22-17(24)18(19,20)21/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide has a molecular weight of 417.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 24981758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).