(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H20ClF3N4O3 — CID 11649571

About (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 11649571) has the molecular formula C27H20ClF3N4O3 and a molecular weight of 540.93 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 11649571
• Molecular Formula: C27H20ClF3N4O3
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.12
• IUPAC Name: (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: COc1ccc(Nc2nccc(Oc3cccc(/C=C/C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)cc1
• InChI: InChI=1S/C27H20ClF3N4O3/c1-37-20-9-6-18(7-10-20)34-26-32-14-13-25(35-26)38-21-4-2-3-17(15-21)5-12-24(36)33-19-8-11-23(28)22(16-19)27(29,30)31/h2-16H,1H3,(H,33,36)(H,32,34,35)/b12-5+
• InChIKey: SILGHSRZCCCRLD-LFYBBSHMSA-N
• XLogP: 7.35
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 11649571) is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is COc1ccc(Nc2nccc(Oc3cccc(/C=C/C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)cc1.

What is the InChIKey of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is SILGHSRZCCCRLD-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H20ClF3N4O3/c1-37-20-9-6-18(7-10-20)34-26-32-14-13-25(35-26)38-21-4-2-3-17(15-21)5-12-24(36)33-19-8-11-23(28)22(16-19)27(29,30)31/h2-16H,1H3,(H,33,36)(H,32,34,35)/b12-5+.

What are the key properties of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 540.93 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 11649571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).