tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate

C33H36F3N3O6 — CID 86589425

About tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 86589425) has the molecular formula C33H36F3N3O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 86589425
• Molecular Formula: C33H36F3N3O6
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.26
• IUPAC Name: tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate
• SMILES: Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(COC4CCCCO4)cc3NC(=O)OC(C)(C)C)c2)ccn1
• InChI: InChI=1S/C33H36F3N3O6/c1-20-14-22(11-12-37-20)21-8-7-9-23(15-21)28(40)18-29(41)38-27-17-25(33(34,35)36)24(19-44-30-10-5-6-13-43-30)16-26(27)39-31(42)45-32(2,3)4/h7-9,11-12,14-17,30H,5-6,10,13,18-19H2,1-4H3,(H,38,41)(H,39,42)
• InChIKey: RQXCITFSHPMRBM-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate (CID 86589425) is tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(COC4CCCCO4)cc3NC(=O)OC(C)(C)C)c2)ccn1.

What is the InChIKey of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate?

The InChIKey is RQXCITFSHPMRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O6/c1-20-14-22(11-12-37-20)21-8-7-9-23(15-21)28(40)18-29(41)38-27-17-25(33(34,35)36)24(19-44-30-10-5-6-13-43-30)16-26(27)39-31(42)45-32(2,3)4/h7-9,11-12,14-17,30H,5-6,10,13,18-19H2,1-4H3,(H,38,41)(H,39,42).

What are the key properties of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate?

tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 627.66 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 86589425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).