(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C27H17ClF6N2O8 — CID 126393163

About (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126393163) has the molecular formula C27H17ClF6N2O8 and a molecular weight of 646.88 g/mol. Its IUPAC name is (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• PubChem CID: 126393163
• Molecular Formula: C27H17ClF6N2O8
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.06
• IUPAC Name: (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• SMILES: O=C(NNC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H17ClF6N2O8/c28-18-9-7-13(8-10-18)21(37)35-36-22(38)19(43-24(41)14-3-1-5-16(11-14)26(29,30)31)20(23(39)40)44-25(42)15-4-2-6-17(12-15)27(32,33)34/h1-12,19-20H,(H,35,37)(H,36,38)(H,39,40)/t19-,20+/m0/s1
• InChIKey: VMIRMURZSIWWBX-VQTJNVASSA-N
• XLogP: 4.67
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The IUPAC name of (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126393163) is (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

What is the SMILES notation for (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The canonical SMILES for (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is O=C(NNC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1ccc(Cl)cc1.

What is the InChIKey of (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The InChIKey is VMIRMURZSIWWBX-VQTJNVASSA-N. The full InChI is InChI=1S/C27H17ClF6N2O8/c28-18-9-7-13(8-10-18)21(37)35-36-22(38)19(43-24(41)14-3-1-5-16(11-14)26(29,30)31)20(23(39)40)44-25(42)15-4-2-6-17(12-15)27(32,33)34/h1-12,19-20H,(H,35,37)(H,36,38)(H,39,40)/t19-,20+/m0/s1.

What are the key properties of (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 646.88 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126393163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).