N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C27H25ClF3N5O4 — CID 130233444

About N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 130233444) has the molecular formula C27H25ClF3N5O4 and a molecular weight of 575.98 g/mol. Its IUPAC name is N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 130233444
• Molecular Formula: C27H25ClF3N5O4
• Molecular Weight: 575.98 g/mol
• Exact Mass: 575.15
• IUPAC Name: N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(OCCC(C)CC(=O)NO)cc3[nH]2)c1
• InChI: InChI=1S/C27H25ClF3N5O4/c1-14(11-24(37)36-39)9-10-40-17-4-7-21-22(13-17)35-25(34-21)19-12-16(3-6-20(19)28)33-26(38)18-5-8-23(27(29,30)31)32-15(18)2/h3-8,12-14,39H,9-11H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)
• InChIKey: GYTWRVVINPZOOO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.98
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 130233444) is N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(OCCC(C)CC(=O)NO)cc3[nH]2)c1.

What is the InChIKey of N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is GYTWRVVINPZOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O4/c1-14(11-24(37)36-39)9-10-40-17-4-7-21-22(13-17)35-25(34-21)19-12-16(3-6-20(19)28)33-26(38)18-5-8-23(27(29,30)31)32-15(18)2/h3-8,12-14,39H,9-11H2,1-2H3,(H,33,38)(H,34,35)(H,36,37).

What are the key properties of N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 575.98 g/mol, XLogP of 6.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[6-[5-(hydroxyamino)-3-methyl-5-oxopentoxy]-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 130233444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).