N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide

C26H25ClF3N5O4 — CID 87178538

About N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide

N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide (PubChem CID 87178538) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide
• PubChem CID: 87178538
• Molecular Formula: C26H25ClF3N5O4
• Molecular Weight: 563.96 g/mol
• Exact Mass: 563.15
• IUPAC Name: N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide
• SMILES: O=CN(CCN1CCOCC1)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C26H25ClF3N5O4/c27-23-6-3-19(15-22(23)26(28,29)30)33-25(37)32-18-1-4-20(5-2-18)39-21-7-8-31-24(16-21)35(17-36)10-9-34-11-13-38-14-12-34/h1-8,15-17H,9-14H2,(H2,32,33,37)
• InChIKey: CUCYDDRJDWLJGV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide?

The IUPAC name of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide (CID 87178538) is N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide.

What is the SMILES notation for N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide?

The canonical SMILES for N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide is O=CN(CCN1CCOCC1)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide?

The InChIKey is CUCYDDRJDWLJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c27-23-6-3-19(15-22(23)26(28,29)30)33-25(37)32-18-1-4-20(5-2-18)39-21-7-8-31-24(16-21)35(17-36)10-9-34-11-13-38-14-12-34/h1-8,15-17H,9-14H2,(H2,32,33,37).

What are the key properties of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide?

N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide has a molecular weight of 563.96 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide is sourced from PubChem (CID 87178538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).