(5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide

C20H19ClF3N7O3 — CID 1471565

IUPAC(5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide
SMILESCN(NC(=O)[C@@H]1CC([C@]2(C)NC(=O)N(c3ccccc3)N2)=NO1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19ClF3N7O3/c1-19(26-18(33)31(29-19)12-6-4-3-5-7-12)15-9-14(34-28-15)17(32)27-30(2)16-13(21)8-11(10-25-16)20(22,23)24/h3-8,10,14,29H,9H2,1-2H3,(H,26,33)(H,27,32)/t14-,19+/m0/s1
InChIKeyXBYNEDRMKFBHRU-IFXJQAMLSA-N
MW497.87 g/mol
LogP2.82
Rot. Bonds5

About (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide

(5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide (PubChem CID 1471565) has the molecular formula C20H19ClF3N7O3 and a molecular weight of 497.87 g/mol. Its IUPAC name is (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide.

Molecular Properties

Compound Name(5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide
PubChem CID1471565
Molecular FormulaC20H19ClF3N7O3
Molecular Weight497.87 g/mol
Exact Mass497.12
IUPAC Name(5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide
SMILESCN(NC(=O)[C@@H]1CC([C@]2(C)NC(=O)N(c3ccccc3)N2)=NO1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19ClF3N7O3/c1-19(26-18(33)31(29-19)12-6-4-3-5-7-12)15-9-14(34-28-15)17(32)27-30(2)16-13(21)8-11(10-25-16)20(22,23)24/h3-8,10,14,29H,9H2,1-2H3,(H,26,33)(H,27,32)/t14-,19+/m0/s1
InChIKeyXBYNEDRMKFBHRU-IFXJQAMLSA-N
XLogP2.82
TPSA111.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
The IUPAC name of (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide (CID 1471565) is (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide.
What is the SMILES notation for (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
The canonical SMILES for (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide is CN(NC(=O)[C@@H]1CC([C@]2(C)NC(=O)N(c3ccccc3)N2)=NO1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
The InChIKey is XBYNEDRMKFBHRU-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H19ClF3N7O3/c1-19(26-18(33)31(29-19)12-6-4-3-5-7-12)15-9-14(34-28-15)17(32)27-30(2)16-13(21)8-11(10-25-16)20(22,23)24/h3-8,10,14,29H,9H2,1-2H3,(H,26,33)(H,27,32)/t14-,19+/m0/s1.
What are the key properties of (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide?
(5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide has a molecular weight of 497.87 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-[(3R)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide is sourced from PubChem (CID 1471565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).