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

C16H10F3N3O5 — CID 139485217

IUPAC[[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ncccc1-c1nc2cc(C(=O)NOC(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C16H10F3N3O5/c1-25-13-9(3-2-6-20-13)14-21-10-7-8(4-5-11(10)26-14)12(23)22-27-15(24)16(17,18)19/h2-7H,1H3,(H,22,23)
InChIKeyPZVCGGIEFAWPIZ-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.65
Rot. Bonds3

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

[[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139485217) has the molecular formula C16H10F3N3O5 and a molecular weight of 381.27 g/mol. Its IUPAC name is [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
PubChem CID139485217
Molecular FormulaC16H10F3N3O5
Molecular Weight381.27 g/mol
Exact Mass381.06
IUPAC Name[[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ncccc1-c1nc2cc(C(=O)NOC(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C16H10F3N3O5/c1-25-13-9(3-2-6-20-13)14-21-10-7-8(4-5-11(10)26-14)12(23)22-27-15(24)16(17,18)19/h2-7H,1H3,(H,22,23)
InChIKeyPZVCGGIEFAWPIZ-UHFFFAOYSA-N
XLogP2.65
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 134797934
[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
CID 139485281
2-(2-methyl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 11694515
2-(2-methyl-3-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 134799573
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
CID 23793460
1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299124
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
N-(3-methoxypropyl)-2-pyridin-3-yl-1,3-benzoxazole-5-carboxamide
CID 134797621
methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 163234788
[3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
CID 140530205
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3,5-dimethoxybenzamide
CID 1015782
1-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 95474684

Frequently Asked Questions

What is the IUPAC name of [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate (CID 139485217) is [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate is COc1ncccc1-c1nc2cc(C(=O)NOC(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is PZVCGGIEFAWPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O5/c1-25-13-9(3-2-6-20-13)14-21-10-7-8(4-5-11(10)26-14)12(23)22-27-15(24)16(17,18)19/h2-7H,1H3,(H,22,23).
What are the key properties of [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate?
[[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 381.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139485217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).