5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

C17H22F3N5O7S — CID 167950186

IUPAC5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESNCC(O)CC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O5S.C2HF3O2/c16-9-10(21)7-14(22)19-3-5-20(6-4-19)26(24,25)11-1-2-12-13(8-11)18-15(23)17-12;3-2(4,5)1(6)7/h1-2,8,10,21H,3-7,9,16H2,(H2,17,18,23);(H,6,7)
InChIKeyWIWLMLLYLSOIIY-UHFFFAOYSA-N
MW497.45 g/mol
LogP-0.97
Rot. Bonds5

About 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167950186) has the molecular formula C17H22F3N5O7S and a molecular weight of 497.45 g/mol. Its IUPAC name is 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID167950186
Molecular FormulaC17H22F3N5O7S
Molecular Weight497.45 g/mol
Exact Mass497.12
IUPAC Name5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESNCC(O)CC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O5S.C2HF3O2/c16-9-10(21)7-14(22)19-3-5-20(6-4-19)26(24,25)11-1-2-12-13(8-11)18-15(23)17-12;3-2(4,5)1(6)7/h1-2,8,10,21H,3-7,9,16H2,(H2,17,18,23);(H,6,7)
InChIKeyWIWLMLLYLSOIIY-UHFFFAOYSA-N
XLogP-0.97
TPSA189.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(3-aminopropanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119274754
5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119696032
4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]butanoic acid
CID 119934831
5-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119696028
5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110398734
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
6-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 55559177
5-chloro-6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carboxamide
CID 56585060
6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112693
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 46966762
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 167950186) is 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is NCC(O)CC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WIWLMLLYLSOIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S.C2HF3O2/c16-9-10(21)7-14(22)19-3-5-20(6-4-19)26(24,25)11-1-2-12-13(8-11)18-15(23)17-12;3-2(4,5)1(6)7/h1-2,8,10,21H,3-7,9,16H2,(H2,17,18,23);(H,6,7).
What are the key properties of 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 497.45 g/mol, XLogP of -0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167950186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).