[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid

C27H24F3N3O4 — CID 22317497

About [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317497) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 22317497
• Molecular Formula: C27H24F3N3O4
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.17
• IUPAC Name: [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
• SMILES: Cc1cc(C2CC2)ncc1-c1cccc(C(=O)CC(=O)Nc2cc(C(F)(F)F)c(C)cc2NC(=O)O)c1
• InChI: InChI=1S/C27H24F3N3O4/c1-14-8-21(16-6-7-16)31-13-19(14)17-4-3-5-18(10-17)24(34)12-25(35)32-23-11-20(27(28,29)30)15(2)9-22(23)33-26(36)37/h3-5,8-11,13,16,33H,6-7,12H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: ICGLHAYSVLMOBH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	6.56
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 [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?

The IUPAC name of [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317497) is [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid.

What is the SMILES notation for [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?

The canonical SMILES for [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid is Cc1cc(C2CC2)ncc1-c1cccc(C(=O)CC(=O)Nc2cc(C(F)(F)F)c(C)cc2NC(=O)O)c1.

What is the InChIKey of [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?

The InChIKey is ICGLHAYSVLMOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-14-8-21(16-6-7-16)31-13-19(14)17-4-3-5-18(10-17)24(34)12-25(35)32-23-11-20(27(28,29)30)15(2)9-22(23)33-26(36)37/h3-5,8-11,13,16,33H,6-7,12H2,1-2H3,(H,32,35)(H,36,37).

What are the key properties of [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?

[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 511.50 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).