N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide

C26H23F3N4O3S — CID 5182262

IUPACN-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCC(C)(C)c1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O3S/c1-25(2,3)19-9-4-5-10-20(19)30-23(34)15-37-24-31-21-14-18(33(35)36)11-12-22(21)32(24)17-8-6-7-16(13-17)26(27,28)29/h4-14H,15H2,1-3H3,(H,30,34)
InChIKeyMDYGGEPPAJCCRX-UHFFFAOYSA-N
MW528.56 g/mol
LogP6.98
Rot. Bonds6

About N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide

N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 5182262) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID5182262
Molecular FormulaC26H23F3N4O3S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC NameN-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCC(C)(C)c1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O3S/c1-25(2,3)19-9-4-5-10-20(19)30-23(34)15-37-24-31-21-14-18(33(35)36)11-12-22(21)32(24)17-8-6-7-16(13-17)26(27,28)29/h4-14H,15H2,1-3H3,(H,30,34)
InChIKeyMDYGGEPPAJCCRX-UHFFFAOYSA-N
XLogP6.98
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
CID 25349770
2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
CID 42977105
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 5131633
N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
CID 4833323
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21371282
N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23826310
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3654269
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4882774

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide (CID 5182262) is N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide is CC(C)(C)c1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is MDYGGEPPAJCCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-25(2,3)19-9-4-5-10-20(19)30-23(34)15-37-24-31-21-14-18(33(35)36)11-12-22(21)32(24)17-8-6-7-16(13-17)26(27,28)29/h4-14H,15H2,1-3H3,(H,30,34).
What are the key properties of N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 528.56 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 5182262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).