4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid

C31H24ClF3N4O9S2 — CID 53258874

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid (PubChem CID 53258874) has the molecular formula C31H24ClF3N4O9S2 and a molecular weight of 753.13 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
• PubChem CID: 53258874
• Molecular Formula: C31H24ClF3N4O9S2
• Molecular Weight: 753.13 g/mol
• Exact Mass: 752.06
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
• InChI: InChI=1S/C21H16ClF3N4O3.C10H8O6S2/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2-11H,1H3,(H,26,30)(H2,28,29,31);1-6H,(H,11,12,13)(H,14,15,16)
• InChIKey: XSAAVCNTYKHVMH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 201.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.13
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid (CID 53258874) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid?

The InChIKey is XSAAVCNTYKHVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3.C10H8O6S2/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2-11H,1H3,(H,26,30)(H2,28,29,31);1-6H,(H,11,12,13)(H,14,15,16).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid has a molecular weight of 753.13 g/mol, XLogP of 6.88, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 53258874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).