ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate

C28H27ClF3N3O5 — CID 11505171

About ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate

ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate (PubChem CID 11505171) has the molecular formula C28H27ClF3N3O5 and a molecular weight of 577.99 g/mol. Its IUPAC name is ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate
• PubChem CID: 11505171
• Molecular Formula: C28H27ClF3N3O5
• Molecular Weight: 577.99 g/mol
• Exact Mass: 577.16
• IUPAC Name: ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate
• SMILES: CCOC(=O)CCCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
• InChI: InChI=1S/C28H27ClF3N3O5/c1-2-39-26(37)7-4-13-34-27(38)24-17-21(12-14-33-24)40-20-6-3-5-18(15-20)8-11-25(36)35-19-9-10-23(29)22(16-19)28(30,31)32/h3,5-6,9-10,12,14-17H,2,4,7-8,11,13H2,1H3,(H,34,38)(H,35,36)
• InChIKey: KVBSXRJVMCVTMY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.99
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate?

The IUPAC name of ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate (CID 11505171) is ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate.

What is the SMILES notation for ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate?

The canonical SMILES for ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.

What is the InChIKey of ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate?

The InChIKey is KVBSXRJVMCVTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O5/c1-2-39-26(37)7-4-13-34-27(38)24-17-21(12-14-33-24)40-20-6-3-5-18(15-20)8-11-25(36)35-19-9-10-23(29)22(16-19)28(30,31)32/h3,5-6,9-10,12,14-17H,2,4,7-8,11,13H2,1H3,(H,34,38)(H,35,36).

What are the key properties of ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate?

ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate has a molecular weight of 577.99 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 11505171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).