2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid

C26H25F3N4O3S — CID 69373134

IUPAC2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nn1c(-c2cscn2)nc2ccccc21)C(c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4OS.C2HF3O2/c29-24(22(17-9-3-1-4-10-17)18-11-5-2-6-12-18)27-28-21-14-8-7-13-19(21)26-23(28)20-15-30-16-25-20;3-2(4,5)1(6)7/h1,3-4,7-10,13-16,18,22H,2,5-6,11-12H2,(H,27,29);(H,6,7)
InChIKeyGTJSWQUNWZFHSU-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.23
Rot. Bonds5

About 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid

2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69373134) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID69373134
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nn1c(-c2cscn2)nc2ccccc21)C(c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4OS.C2HF3O2/c29-24(22(17-9-3-1-4-10-17)18-11-5-2-6-12-18)27-28-21-14-8-7-13-19(21)26-23(28)20-15-30-16-25-20;3-2(4,5)1(6)7/h1,3-4,7-10,13-16,18,22H,2,5-6,11-12H2,(H,27,29);(H,6,7)
InChIKeyGTJSWQUNWZFHSU-UHFFFAOYSA-N
XLogP6.23
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 69373134) is 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid is O=C(Nn1c(-c2cscn2)nc2ccccc21)C(c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GTJSWQUNWZFHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS.C2HF3O2/c29-24(22(17-9-3-1-4-10-17)18-11-5-2-6-12-18)27-28-21-14-8-7-13-19(21)26-23(28)20-15-30-16-25-20;3-2(4,5)1(6)7/h1,3-4,7-10,13-16,18,22H,2,5-6,11-12H2,(H,27,29);(H,6,7).
What are the key properties of 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.57 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-phenyl-N-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69373134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).