2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H21F3N4O6 — CID 139485267

IUPAC2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2ccc(-c3nc4cc(C(=O)NO)ccc4o3)cn2)C[C@H](C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O4.C2HF3O2/c1-11-9-23(10-12(2)26-11)17-6-4-14(8-20-17)19-21-15-7-13(18(24)22-25)3-5-16(15)27-19;3-2(4,5)1(6)7/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,24);(H,6,7)/t11-,12+;
InChIKeyCNOFSPKSRNHBFO-IWKKHLOMSA-N
MW482.42 g/mol
LogP3.26
Rot. Bonds3

About 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 139485267) has the molecular formula C21H21F3N4O6 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID139485267
Molecular FormulaC21H21F3N4O6
Molecular Weight482.42 g/mol
Exact Mass482.14
IUPAC Name2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2ccc(-c3nc4cc(C(=O)NO)ccc4o3)cn2)C[C@H](C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O4.C2HF3O2/c1-11-9-23(10-12(2)26-11)17-6-4-14(8-20-17)19-21-15-7-13(18(24)22-25)3-5-16(15)27-19;3-2(4,5)1(6)7/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,24);(H,6,7)/t11-,12+;
InChIKeyCNOFSPKSRNHBFO-IWKKHLOMSA-N
XLogP3.26
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 129283821
2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
CID 58230867
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N'-(4-methylbenzoyl)pyridine-3-carbohydrazide
CID 37319446
2-[4-(3-fluoro-4-hydroxyphenyl)phenyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide
CID 137199880
4-amino-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]quinazoline-7-carboxamide
CID 166243952
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 37319485
N'-(cyclopropanecarbonyl)-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbohydrazide
CID 37319900
N-benzhydryl-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 43071668
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2,4-dimethylphenyl)pyridine-3-carboxamide
CID 37317252
N-(cyclohexylmethyl)-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 43069291
N-(2-methoxyethyl)-2-(6-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 134799855

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H]1CN(c2ccc(-c3nc4cc(C(=O)NO)ccc4o3)cn2)C[C@H](C)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CNOFSPKSRNHBFO-IWKKHLOMSA-N. The full InChI is InChI=1S/C19H20N4O4.C2HF3O2/c1-11-9-23(10-12(2)26-11)17-6-4-14(8-20-17)19-21-15-7-13(18(24)22-25)3-5-16(15)27-19;3-2(4,5)1(6)7/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,24);(H,6,7)/t11-,12+;.
What are the key properties of 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139485267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).