4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide

C27H19ClF3N5O4 — CID 141350535

About 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide

4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide (PubChem CID 141350535) has the molecular formula C27H19ClF3N5O4 and a molecular weight of 569.93 g/mol. Its IUPAC name is 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
• PubChem CID: 141350535
• Molecular Formula: C27H19ClF3N5O4
• Molecular Weight: 569.93 g/mol
• Exact Mass: 569.11
• IUPAC Name: 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc(C(=O)NN=Cc3ccc(O)cc3)c2)cc1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C27H19ClF3N5O4/c28-22-10-3-17(27(29,30)31)13-23(22)35-26(39)34-18-4-8-20(9-5-18)40-21-11-12-32-24(14-21)25(38)36-33-15-16-1-6-19(37)7-2-16/h1-15,37H,(H,36,38)(H2,34,35,39)
• InChIKey: FSUOMIJDIXSVDX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 124.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.93
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide (CID 141350535) is 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)NN=Cc3ccc(O)cc3)c2)cc1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?

The InChIKey is FSUOMIJDIXSVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O4/c28-22-10-3-17(27(29,30)31)13-23(22)35-26(39)34-18-4-8-20(9-5-18)40-21-11-12-32-24(14-21)25(38)36-33-15-16-1-6-19(37)7-2-16/h1-15,37H,(H,36,38)(H2,34,35,39).

What are the key properties of 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?

4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide has a molecular weight of 569.93 g/mol, XLogP of 6.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 141350535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).