methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate

C19H24F3N3O3S — CID 55609585

IUPACmethyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate
SMILESCCCCn1c(SCC(=O)NC(C)(C)C(=O)OC)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H24F3N3O3S/c1-5-6-9-25-14-8-7-12(19(20,21)22)10-13(14)23-17(25)29-11-15(26)24-18(2,3)16(27)28-4/h7-8,10H,5-6,9,11H2,1-4H3,(H,24,26)
InChIKeyDEGKJPPRQCRZLB-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.02
Rot. Bonds8

About methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate

methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate (PubChem CID 55609585) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate
PubChem CID55609585
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Namemethyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate
SMILESCCCCn1c(SCC(=O)NC(C)(C)C(=O)OC)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H24F3N3O3S/c1-5-6-9-25-14-8-7-12(19(20,21)22)10-13(14)23-17(25)29-11-15(26)24-18(2,3)16(27)28-4/h7-8,10H,5-6,9,11H2,1-4H3,(H,24,26)
InChIKeyDEGKJPPRQCRZLB-UHFFFAOYSA-N
XLogP4.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 78857377
N-(4-acetamidophenyl)-2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25324095
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 55430200
1-butyl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501979
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 4033074
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4798979
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate (CID 55609585) is methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate is CCCCn1c(SCC(=O)NC(C)(C)C(=O)OC)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate?
The InChIKey is DEGKJPPRQCRZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-5-6-9-25-14-8-7-12(19(20,21)22)10-13(14)23-17(25)29-11-15(26)24-18(2,3)16(27)28-4/h7-8,10H,5-6,9,11H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate?
methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate has a molecular weight of 431.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 55609585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).