tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C32H36F3N3O5 — CID 87998574

About tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 87998574) has the molecular formula C32H36F3N3O5 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 87998574
• Molecular Formula: C32H36F3N3O5
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.26
• IUPAC Name: tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
• SMILES: CCON(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccnc(CC(C)C)c2)c1
• InChI: InChI=1S/C32H36F3N3O5/c1-7-42-38(30(41)43-31(4,5)6)27-12-11-24(32(33,34)35)18-26(27)37-29(40)19-28(39)23-10-8-9-21(16-23)22-13-14-36-25(17-22)15-20(2)3/h8-14,16-18,20H,7,15,19H2,1-6H3,(H,37,40)
• InChIKey: LAESVNDGNDFVQR-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 87998574) is tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is CCON(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccnc(CC(C)C)c2)c1.

What is the InChIKey of tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The InChIKey is LAESVNDGNDFVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O5/c1-7-42-38(30(41)43-31(4,5)6)27-12-11-24(32(33,34)35)18-26(27)37-29(40)19-28(39)23-10-8-9-21(16-23)22-13-14-36-25(17-22)15-20(2)3/h8-14,16-18,20H,7,15,19H2,1-6H3,(H,37,40).

What are the key properties of tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 599.65 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethoxy-N-[2-[[3-[3-[2-(2-methylpropyl)-4-pyridinyl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87998574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).