N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide

C27H24ClF3N4O3 — CID 23154976

About N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide

N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide (PubChem CID 23154976) has the molecular formula C27H24ClF3N4O3 and a molecular weight of 544.96 g/mol. Its IUPAC name is N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
• PubChem CID: 23154976
• Molecular Formula: C27H24ClF3N4O3
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C27H24ClF3N4O3/c1-26(2,3)24(36)32-18-6-11-23-16(14-18)12-13-34(23)19-7-4-17(5-8-19)33-25(37)35(38)20-9-10-22(28)21(15-20)27(29,30)31/h4-15,38H,1-3H3,(H,32,36)(H,33,37)
• InChIKey: KHWXSOFJQXWSNE-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide (CID 23154976) is N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.

What is the InChIKey of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?

The InChIKey is KHWXSOFJQXWSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3/c1-26(2,3)24(36)32-18-6-11-23-16(14-18)12-13-34(23)19-7-4-17(5-8-19)33-25(37)35(38)20-9-10-22(28)21(15-20)27(29,30)31/h4-15,38H,1-3H3,(H,32,36)(H,33,37).

What are the key properties of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?

N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 544.96 g/mol, XLogP of 7.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 23154976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).