(Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide

C24H25ClF4N4O5 — CID 170082964

About (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide

(Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide (PubChem CID 170082964) has the molecular formula C24H25ClF4N4O5 and a molecular weight of 560.93 g/mol. Its IUPAC name is (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide.

Molecular Properties

• Compound Name: (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide
• PubChem CID: 170082964
• Molecular Formula: C24H25ClF4N4O5
• Molecular Weight: 560.93 g/mol
• Exact Mass: 560.14
• IUPAC Name: (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide
• SMILES: CN(CCO)C(/C=C\C(C=O)C(=O)NCc1ccc(C(F)(F)F)cn1)NC(=O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C24H25ClF4N4O5/c1-33(8-9-34)21(32-22(36)14-38-18-5-6-19(25)20(26)10-18)7-2-15(13-35)23(37)31-12-17-4-3-16(11-30-17)24(27,28)29/h2-7,10-11,13,15,21,34H,8-9,12,14H2,1H3,(H,31,37)(H,32,36)/b7-2-
• InChIKey: YJQAAEXFYFECKZ-UQCOIBPSSA-N
• XLogP: 2.33
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.93
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide?

The IUPAC name of (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide (CID 170082964) is (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide.

What is the SMILES notation for (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide?

The canonical SMILES for (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide is CN(CCO)C(/C=C\C(C=O)C(=O)NCc1ccc(C(F)(F)F)cn1)NC(=O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide?

The InChIKey is YJQAAEXFYFECKZ-UQCOIBPSSA-N. The full InChI is InChI=1S/C24H25ClF4N4O5/c1-33(8-9-34)21(32-22(36)14-38-18-5-6-19(25)20(26)10-18)7-2-15(13-35)23(37)31-12-17-4-3-16(11-30-17)24(27,28)29/h2-7,10-11,13,15,21,34H,8-9,12,14H2,1H3,(H,31,37)(H,32,36)/b7-2-.

What are the key properties of (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide?

(Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide has a molecular weight of 560.93 g/mol, XLogP of 2.33, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide is sourced from PubChem (CID 170082964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).