2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid

C29H29F3N4O4 — CID 162599288

About 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid

2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid (PubChem CID 162599288) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid
• PubChem CID: 162599288
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(N=C(C=CN)C(F)(F)F)C2)c1
• InChI: InChI=1S/C29H29F3N4O4/c1-19-25(34-28(40-19)20-6-3-2-4-7-20)12-15-39-23-9-5-8-21(16-23)24-18-36(14-11-22(24)17-27(37)38)35-26(10-13-33)29(30,31)32/h2-10,13,16H,11-12,14-15,17-18,33H2,1H3,(H,37,38)
• InChIKey: BYMUOVXGWQJVJM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid?

The IUPAC name of 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid (CID 162599288) is 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(N=C(C=CN)C(F)(F)F)C2)c1.

What is the InChIKey of 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid?

The InChIKey is BYMUOVXGWQJVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-19-25(34-28(40-19)20-6-3-2-4-7-20)12-15-39-23-9-5-8-21(16-23)24-18-36(14-11-22(24)17-27(37)38)35-26(10-13-33)29(30,31)32/h2-10,13,16H,11-12,14-15,17-18,33H2,1H3,(H,37,38).

What are the key properties of 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid?

2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid has a molecular weight of 554.57 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-amino-1,1,1-trifluorobut-3-en-2-ylidene)amino]-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid is sourced from PubChem (CID 162599288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).