(2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate

C30H32F3N5O6 — CID 87530908

About (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate

(2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate (PubChem CID 87530908) has the molecular formula C30H32F3N5O6 and a molecular weight of 615.61 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate
• PubChem CID: 87530908
• Molecular Formula: C30H32F3N5O6
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.23
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2C(=O)OC(=O)C(F)(F)F)c2ccc(OC(C)C)c(OC(C)C)c2)cc1
• InChI: InChI=1S/C30H32F3N5O6/c1-16(2)42-23-14-11-19(15-24(23)43-17(3)4)25(36-20-12-9-18(10-13-20)26(34)35)27(39)38-37-22-8-6-5-7-21(22)28(40)44-29(41)30(31,32)33/h5-17,25,36-37H,1-4H3,(H3,34,35)(H,38,39)
• InChIKey: RBJXNIOMDTWDBA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 164.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate (CID 87530908) is (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate is [H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2C(=O)OC(=O)C(F)(F)F)c2ccc(OC(C)C)c(OC(C)C)c2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate?

The InChIKey is RBJXNIOMDTWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O6/c1-16(2)42-23-14-11-19(15-24(23)43-17(3)4)25(36-20-12-9-18(10-13-20)26(34)35)27(39)38-37-22-8-6-5-7-21(22)28(40)44-29(41)30(31,32)33/h5-17,25,36-37H,1-4H3,(H3,34,35)(H,38,39).

What are the key properties of (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate?

(2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate has a molecular weight of 615.61 g/mol, XLogP of 5.09, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[2-[2-(4-carbamimidoylanilino)-2-[3,4-di(propan-2-yloxy)phenyl]acetyl]hydrazinyl]benzoate is sourced from PubChem (CID 87530908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).