[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C26H22F3N3O4 — CID 22317326

About [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317326) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 22317326
• Molecular Formula: C26H22F3N3O4
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.16
• IUPAC Name: [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
• SMILES: Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(C4CC4)cc3NC(=O)O)c2)ccn1
• InChI: InChI=1S/C26H22F3N3O4/c1-14-9-17(7-8-30-14)16-3-2-4-18(10-16)23(33)13-24(34)31-22-12-20(26(27,28)29)19(15-5-6-15)11-21(22)32-25(35)36/h2-4,7-12,15,32H,5-6,13H2,1H3,(H,31,34)(H,35,36)
• InChIKey: UJOJLWYXKBDTHW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

The IUPAC name of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317326) is [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

What is the SMILES notation for [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

The canonical SMILES for [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(C4CC4)cc3NC(=O)O)c2)ccn1.

What is the InChIKey of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

The InChIKey is UJOJLWYXKBDTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-14-9-17(7-8-30-14)16-3-2-4-18(10-16)23(33)13-24(34)31-22-12-20(26(27,28)29)19(15-5-6-15)11-21(22)32-25(35)36/h2-4,7-12,15,32H,5-6,13H2,1H3,(H,31,34)(H,35,36).

What are the key properties of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 497.47 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).