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

C14H15ClF3N5O2 — CID 4528190

IUPAC5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCN(C)/C=N/C(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H15ClF3N5O2/c1-23(2)7-21-13(24)11-4-9(25-22-11)6-20-12-10(15)3-8(5-19-12)14(16,17)18/h3,5,7,9H,4,6H2,1-2H3,(H,19,20)/b21-7+
InChIKeyXAMUSCJMZUYTGY-QPSGOUHRSA-N
MW377.75 g/mol
LogP2.43
Rot. Bonds5

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

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 4528190) has the molecular formula C14H15ClF3N5O2 and a molecular weight of 377.75 g/mol. Its IUPAC name is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID4528190
Molecular FormulaC14H15ClF3N5O2
Molecular Weight377.75 g/mol
Exact Mass377.09
IUPAC Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCN(C)/C=N/C(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H15ClF3N5O2/c1-23(2)7-21-13(24)11-4-9(25-22-11)6-20-12-10(15)3-8(5-19-12)14(16,17)18/h3,5,7,9H,4,6H2,1-2H3,(H,19,20)/b21-7+
InChIKeyXAMUSCJMZUYTGY-QPSGOUHRSA-N
XLogP2.43
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 4528190) is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide is CN(C)/C=N/C(=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-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is XAMUSCJMZUYTGY-QPSGOUHRSA-N. The full InChI is InChI=1S/C14H15ClF3N5O2/c1-23(2)7-21-13(24)11-4-9(25-22-11)6-20-12-10(15)3-8(5-19-12)14(16,17)18/h3,5,7,9H,4,6H2,1-2H3,(H,19,20)/b21-7+.
What are the key properties of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide?
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 377.75 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-(dimethylaminomethylidene)-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 4528190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).