[1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C29H30F3N3O4 — CID 150139948

About [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

[1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 150139948) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
• PubChem CID: 150139948
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
• SMILES: CCc1cnc(C)cc1-c1cccc(C(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2CC(C)(C)OC(N)=O)c1
• InChI: InChI=1S/C29H30F3N3O4/c1-5-18-16-34-17(2)11-23(18)19-7-6-8-20(12-19)25(36)14-26(37)35-24-13-22(29(30,31)32)10-9-21(24)15-28(3,4)39-27(33)38/h6-13,16H,5,14-15H2,1-4H3,(H2,33,38)(H,35,37)
• InChIKey: FDBKVXPUZAWRQZ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

The IUPAC name of [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 150139948) is [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

What is the SMILES notation for [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

The canonical SMILES for [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CCc1cnc(C)cc1-c1cccc(C(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2CC(C)(C)OC(N)=O)c1.

What is the InChIKey of [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

The InChIKey is FDBKVXPUZAWRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-5-18-16-34-17(2)11-23(18)19-7-6-8-20(12-19)25(36)14-26(37)35-24-13-22(29(30,31)32)10-9-21(24)15-28(3,4)39-27(33)38/h6-13,16H,5,14-15H2,1-4H3,(H2,33,38)(H,35,37).

What are the key properties of [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?

[1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 541.57 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 150139948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).