N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide

C21H18F6N4O5S — CID 20613418

IUPACN-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide
SMILESO=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C21H18F6N4O5S/c22-20(23,24)11-1-3-12(4-2-11)36-13-7-9-31(10-8-13)37(34,35)15-6-5-14-17(16(15)18(32)30-33)29-19(28-14)21(25,26)27/h1-6,13,33H,7-10H2,(H,28,29)(H,30,32)
InChIKeyIHJDMWKKNZGGIG-UHFFFAOYSA-N
MW552.45 g/mol
LogP3.95
Rot. Bonds5

About N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide

N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide (PubChem CID 20613418) has the molecular formula C21H18F6N4O5S and a molecular weight of 552.45 g/mol. Its IUPAC name is N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide
PubChem CID20613418
Molecular FormulaC21H18F6N4O5S
Molecular Weight552.45 g/mol
Exact Mass552.09
IUPAC NameN-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide
SMILESO=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C21H18F6N4O5S/c22-20(23,24)11-1-3-12(4-2-11)36-13-7-9-31(10-8-13)37(34,35)15-6-5-14-17(16(15)18(32)30-33)29-19(28-14)21(25,26)27/h1-6,13,33H,7-10H2,(H,28,29)(H,30,32)
InChIKeyIHJDMWKKNZGGIG-UHFFFAOYSA-N
XLogP3.95
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide (CID 20613418) is N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide is O=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide?
The InChIKey is IHJDMWKKNZGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O5S/c22-20(23,24)11-1-3-12(4-2-11)36-13-7-9-31(10-8-13)37(34,35)15-6-5-14-17(16(15)18(32)30-33)29-19(28-14)21(25,26)27/h1-6,13,33H,7-10H2,(H,28,29)(H,30,32).
What are the key properties of N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide?
N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide has a molecular weight of 552.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 20613418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).