N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C22H22F3N3O5 — CID 129283821

IUPACN-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc2oc(-c3cccc(CN4CCCCC4)c3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3.C2HF3O2/c24-19(22-25)15-7-8-18-17(12-15)21-20(26-18)16-6-4-5-14(11-16)13-23-9-2-1-3-10-23;3-2(4,5)1(6)7/h4-8,11-12,25H,1-3,9-10,13H2,(H,22,24);(H,6,7)
InChIKeyUJLOCTUQCLBPNB-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.23
Rot. Bonds4

About N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 129283821) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID129283821
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC NameN-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc2oc(-c3cccc(CN4CCCCC4)c3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3.C2HF3O2/c24-19(22-25)15-7-8-18-17(12-15)21-20(26-18)16-6-4-5-14(11-16)13-23-9-2-1-3-10-23;3-2(4,5)1(6)7/h4-8,11-12,25H,1-3,9-10,13H2,(H,22,24);(H,6,7)
InChIKeyUJLOCTUQCLBPNB-UHFFFAOYSA-N
XLogP4.23
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.23
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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Related Compounds

2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 139485267
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
2-[4-(2-fluorophenyl)phenyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide
CID 129283536
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621620
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
2-[4-(3-fluoro-4-hydroxyphenyl)phenyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide
CID 137199880
2-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42518502
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 129283821) is N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NO)c1ccc2oc(-c3cccc(CN4CCCCC4)c3)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UJLOCTUQCLBPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.C2HF3O2/c24-19(22-25)15-7-8-18-17(12-15)21-20(26-18)16-6-4-5-14(11-16)13-23-9-2-1-3-10-23;3-2(4,5)1(6)7/h4-8,11-12,25H,1-3,9-10,13H2,(H,22,24);(H,6,7).
What are the key properties of N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129283821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).