[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate

C29H21ClF3N5O6 — CID 86566578

About [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate

[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate (PubChem CID 86566578) has the molecular formula C29H21ClF3N5O6 and a molecular weight of 627.96 g/mol. Its IUPAC name is [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate
• PubChem CID: 86566578
• Molecular Formula: C29H21ClF3N5O6
• Molecular Weight: 627.96 g/mol
• Exact Mass: 627.11
• IUPAC Name: [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)NNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1
• InChI: InChI=1S/C29H21ClF3N5O6/c1-16(39)43-20-7-2-17(3-8-20)26(40)37-38-27(41)25-15-22(12-13-34-25)44-21-9-4-18(5-10-21)35-28(42)36-19-6-11-24(30)23(14-19)29(31,32)33/h2-15H,1H3,(H,37,40)(H,38,41)(H2,35,36,42)
• InChIKey: HDHDHQCZEZZSQM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.96
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate?

The IUPAC name of [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate (CID 86566578) is [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate.

What is the SMILES notation for [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate?

The canonical SMILES for [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)NNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1.

What is the InChIKey of [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate?

The InChIKey is HDHDHQCZEZZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N5O6/c1-16(39)43-20-7-2-17(3-8-20)26(40)37-38-27(41)25-15-22(12-13-34-25)44-21-9-4-18(5-10-21)35-28(42)36-19-6-11-24(30)23(14-19)29(31,32)33/h2-15H,1H3,(H,37,40)(H,38,41)(H2,35,36,42).

What are the key properties of [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate?

[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate has a molecular weight of 627.96 g/mol, XLogP of 6.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate is sourced from PubChem (CID 86566578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).