2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

C23H26F3N5O3S — CID 130366218

IUPAC2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)C(Nc2nc3ccccc3[nH]2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N5O3S/c1-15(2)35(33,34)31-12-10-30(11-13-31)21(32)20(16-6-5-7-17(14-16)23(24,25)26)29-22-27-18-8-3-4-9-19(18)28-22/h3-9,14-15,20H,10-13H2,1-2H3,(H2,27,28,29)
InChIKeyUQTDZUHVTKSWKH-UHFFFAOYSA-N
MW509.55 g/mol
LogP3.62
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 130366218) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID130366218
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC Name2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)C(Nc2nc3ccccc3[nH]2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N5O3S/c1-15(2)35(33,34)31-12-10-30(11-13-31)21(32)20(16-6-5-7-17(14-16)23(24,25)26)29-22-27-18-8-3-4-9-19(18)28-22/h3-9,14-15,20H,10-13H2,1-2H3,(H2,27,28,29)
InChIKeyUQTDZUHVTKSWKH-UHFFFAOYSA-N
XLogP3.62
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 130366218) is 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is CC(C)S(=O)(=O)N1CCN(C(=O)C(Nc2nc3ccccc3[nH]2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is UQTDZUHVTKSWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-15(2)35(33,34)31-12-10-30(11-13-31)21(32)20(16-6-5-7-17(14-16)23(24,25)26)29-22-27-18-8-3-4-9-19(18)28-22/h3-9,14-15,20H,10-13H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 509.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 130366218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).