N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide

C22H21ClF3N5O2 — CID 164787039

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide (PubChem CID 164787039) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide
• PubChem CID: 164787039
• Molecular Formula: C22H21ClF3N5O2
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.13
• IUPAC Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide
• SMILES: Cc1cnc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c[n+]1[O-]
• InChI: InChI=1S/C22H21ClF3N5O2/c1-12-10-27-19(11-31(12)33)21(32)29-15-5-3-14(4-6-15)28-18-9-20(22(24,25)26)30-17-7-2-13(23)8-16(17)18/h2,7-11,14-15H,3-6H2,1H3,(H,28,30)(H,29,32)
• InChIKey: UTYVIHPSFWLVNJ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 93.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide?

The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide (CID 164787039) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide.

What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide?

The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide is Cc1cnc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c[n+]1[O-].

What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide?

The InChIKey is UTYVIHPSFWLVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-12-10-27-19(11-31(12)33)21(32)29-15-5-3-14(4-6-15)28-18-9-20(22(24,25)26)30-17-7-2-13(23)8-16(17)18/h2,7-11,14-15H,3-6H2,1H3,(H,28,30)(H,29,32).

What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide?

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide is sourced from PubChem (CID 164787039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).