2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid

C29H23F3N4O3 — CID 67384218

About 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid

2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid (PubChem CID 67384218) has the molecular formula C29H23F3N4O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid
• PubChem CID: 67384218
• Molecular Formula: C29H23F3N4O3
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid
• SMILES: O=C(O)C(Cc1ncccn1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H23F3N4O3/c30-29(31,32)24-9-4-20(5-10-24)6-11-27(37)36(25(28(38)39)18-26-34-14-1-15-35-26)19-21-2-7-22(8-3-21)23-12-16-33-17-13-23/h1-17,25H,18-19H2,(H,38,39)
• InChIKey: FJTLVAHVPKPNGD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid?

The IUPAC name of 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid (CID 67384218) is 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid.

What is the SMILES notation for 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid?

The canonical SMILES for 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid is O=C(O)C(Cc1ncccn1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid?

The InChIKey is FJTLVAHVPKPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O3/c30-29(31,32)24-9-4-20(5-10-24)6-11-27(37)36(25(28(38)39)18-26-34-14-1-15-35-26)19-21-2-7-22(8-3-21)23-12-16-33-17-13-23/h1-17,25H,18-19H2,(H,38,39).

What are the key properties of 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid?

2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 532.52 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 67384218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).