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

C13H13ClF3N5O3 — CID 135423149

IUPAC5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCO/N=C/NC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3N5O3/c1-24-21-6-20-12(23)10-3-8(25-22-10)5-19-11-9(14)2-7(4-18-11)13(15,16)17/h2,4,6,8H,3,5H2,1H3,(H,18,19)(H,20,21,23)
InChIKeyNQOANFHWAGWBBY-UHFFFAOYSA-N
MW379.73 g/mol
LogP2.02
Rot. Bonds6

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

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 135423149) has the molecular formula C13H13ClF3N5O3 and a molecular weight of 379.73 g/mol. Its IUPAC name is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID135423149
Molecular FormulaC13H13ClF3N5O3
Molecular Weight379.73 g/mol
Exact Mass379.07
IUPAC Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCO/N=C/NC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3N5O3/c1-24-21-6-20-12(23)10-3-8(25-22-10)5-19-11-9(14)2-7(4-18-11)13(15,16)17/h2,4,6,8H,3,5H2,1H3,(H,18,19)(H,20,21,23)
InChIKeyNQOANFHWAGWBBY-UHFFFAOYSA-N
XLogP2.02
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
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': '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)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 135423149) is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-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)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is CO/N=C/NC(=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)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is NQOANFHWAGWBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O3/c1-24-21-6-20-12(23)10-3-8(25-22-10)5-19-11-9(14)2-7(4-18-11)13(15,16)17/h2,4,6,8H,3,5H2,1H3,(H,18,19)(H,20,21,23).
What are the key properties of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(E)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 379.73 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 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)-methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135423149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).