3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

C30H25F6N3O4 — CID 145197022

About 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 145197022) has the molecular formula C30H25F6N3O4 and a molecular weight of 605.54 g/mol. Its IUPAC name is 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• PubChem CID: 145197022
• Molecular Formula: C30H25F6N3O4
• Molecular Weight: 605.54 g/mol
• Exact Mass: 605.17
• IUPAC Name: 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• SMILES: CC1=CC=CC(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)C1
• InChI: InChI=1S/C30H25F6N3O4/c1-16-4-2-5-17(12-16)26(42)38-22-14-19(8-10-24(22)40)28(29(31,32)33,30(34,35)36)20-9-11-25(41)23(15-20)39-27(43)18-6-3-7-21(37)13-18/h2-11,13-15,17,40-41H,12,37H2,1H3,(H,38,42)(H,39,43)
• InChIKey: NCOOVTKZEZBNEZ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 124.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The IUPAC name of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (CID 145197022) is 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is CC1=CC=CC(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)C1.

What is the InChIKey of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The InChIKey is NCOOVTKZEZBNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N3O4/c1-16-4-2-5-17(12-16)26(42)38-22-14-19(8-10-24(22)40)28(29(31,32)33,30(34,35)36)20-9-11-25(41)23(15-20)39-27(43)18-6-3-7-21(37)13-18/h2-11,13-15,17,40-41H,12,37H2,1H3,(H,38,42)(H,39,43).

What are the key properties of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 605.54 g/mol, XLogP of 6.80, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 145197022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).