[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate

C23H17F3N4O4 — CID 139485281

IUPAC[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC(Nc1ccc(-c2nc3cc(C(=O)NOC(=O)C(F)(F)F)ccc3o2)cn1)c1ccccc1
InChIInChI=1S/C23H17F3N4O4/c1-13(14-5-3-2-4-6-14)28-19-10-8-16(12-27-19)21-29-17-11-15(7-9-18(17)33-21)20(31)30-34-22(32)23(24,25)26/h2-13H,1H3,(H,27,28)(H,30,31)
InChIKeyNROHIUFGKZBXPL-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.81
Rot. Bonds5

About [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate

[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139485281) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
PubChem CID139485281
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC(Nc1ccc(-c2nc3cc(C(=O)NOC(=O)C(F)(F)F)ccc3o2)cn1)c1ccccc1
InChIInChI=1S/C23H17F3N4O4/c1-13(14-5-3-2-4-6-14)28-19-10-8-16(12-27-19)21-29-17-11-15(7-9-18(17)33-21)20(31)30-34-22(32)23(24,25)26/h2-13H,1H3,(H,27,28)(H,30,31)
InChIKeyNROHIUFGKZBXPL-UHFFFAOYSA-N
XLogP4.81
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
CID 139485217
2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
CID 58230867
2-(4-chlorophenyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53237443
2-chloro-N-(1-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 133167282
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
N-(3-methoxypropyl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109153277
N-(2-methoxyethyl)-2-(6-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 134799855
4-fluoro-N-[6-(1-phenylethylamino)-3-pyridinyl]benzamide
CID 113011864
N-(3-methoxypropyl)-2-pyridin-3-yl-1,3-benzoxazole-5-carboxamide
CID 134797621
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
N-(2-methoxyethyl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109152988
N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 42384410

Frequently Asked Questions

What is the IUPAC name of [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate (CID 139485281) is [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate is CC(Nc1ccc(-c2nc3cc(C(=O)NOC(=O)C(F)(F)F)ccc3o2)cn1)c1ccccc1.
What is the InChIKey of [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is NROHIUFGKZBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-13(14-5-3-2-4-6-14)28-19-10-8-16(12-27-19)21-29-17-11-15(7-9-18(17)33-21)20(31)30-34-22(32)23(24,25)26/h2-13H,1H3,(H,27,28)(H,30,31).
What are the key properties of [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 470.41 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139485281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).