5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C12H11ClF3N5O3 — CID 135473475

IUPAC5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(N/C=N/O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H11ClF3N5O3/c13-8-1-6(12(14,15)16)3-17-10(8)18-4-7-2-9(21-24-7)11(22)19-5-20-23/h1,3,5,7,23H,2,4H2,(H,17,18)(H,19,20,22)
InChIKeyJMTKRDBWAABAMB-UHFFFAOYSA-N
MW365.70 g/mol
LogP1.84
Rot. Bonds5

About 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 135473475) has the molecular formula C12H11ClF3N5O3 and a molecular weight of 365.70 g/mol. Its IUPAC name is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID135473475
Molecular FormulaC12H11ClF3N5O3
Molecular Weight365.70 g/mol
Exact Mass365.05
IUPAC Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(N/C=N/O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H11ClF3N5O3/c13-8-1-6(12(14,15)16)3-17-10(8)18-4-7-2-9(21-24-7)11(22)19-5-20-23/h1,3,5,7,23H,2,4H2,(H,17,18)(H,19,20,22)
InChIKeyJMTKRDBWAABAMB-UHFFFAOYSA-N
XLogP1.84
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 135473475) is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(N/C=N/O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is JMTKRDBWAABAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5O3/c13-8-1-6(12(14,15)16)3-17-10(8)18-4-7-2-9(21-24-7)11(22)19-5-20-23/h1,3,5,7,23H,2,4H2,(H,17,18)(H,19,20,22).
What are the key properties of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 365.70 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-hydroxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135473475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).