(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide

C19H14ClF6N5O3 — CID 28884704

About (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide

(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide (PubChem CID 28884704) has the molecular formula C19H14ClF6N5O3 and a molecular weight of 509.79 g/mol. Its IUPAC name is (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide.

Molecular Properties

• Compound Name: (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
• PubChem CID: 28884704
• Molecular Formula: C19H14ClF6N5O3
• Molecular Weight: 509.79 g/mol
• Exact Mass: 509.07
• IUPAC Name: (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
• SMILES: O=C(NNC(=O)c1cccc(C(F)(F)F)c1)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C19H14ClF6N5O3/c20-13-5-11(19(24,25)26)7-27-15(13)28-8-12-6-14(31-34-12)17(33)30-29-16(32)9-2-1-3-10(4-9)18(21,22)23/h1-5,7,12H,6,8H2,(H,27,28)(H,29,32)(H,30,33)/t12-/m1/s1
• InChIKey: AFMBYBTXAIXBQL-GFCCVEGCSA-N
• XLogP: 3.79
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.79
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?

The IUPAC name of (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide (CID 28884704) is (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide.

What is the SMILES notation for (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?

The canonical SMILES for (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide is O=C(NNC(=O)c1cccc(C(F)(F)F)c1)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?

The InChIKey is AFMBYBTXAIXBQL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H14ClF6N5O3/c20-13-5-11(19(24,25)26)7-27-15(13)28-8-12-6-14(31-34-12)17(33)30-29-16(32)9-2-1-3-10(4-9)18(21,22)23/h1-5,7,12H,6,8H2,(H,27,28)(H,29,32)(H,30,33)/t12-/m1/s1.

What are the key properties of (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?

(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide has a molecular weight of 509.79 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 28884704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).