tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate

C31H31F2N3O5 — CID 86758267

About tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate (PubChem CID 86758267) has the molecular formula C31H31F2N3O5 and a molecular weight of 563.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
• PubChem CID: 86758267
• Molecular Formula: C31H31F2N3O5
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(OC(C)(C)C)c(-c2cc(F)ccc2F)cc1NC(=O)CC(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C31H31F2N3O5/c1-30(2,3)40-27-15-25(36-29(39)41-31(4,5)6)24(14-22(27)21-13-20(32)10-11-23(21)33)35-28(38)16-26(37)19-9-7-8-18(12-19)17-34/h7-15H,16H2,1-6H3,(H,35,38)(H,36,39)
• InChIKey: BJDJQLXJTMFUHM-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate (CID 86758267) is tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OC(C)(C)C)c(-c2cc(F)ccc2F)cc1NC(=O)CC(=O)c1cccc(C#N)c1.

What is the InChIKey of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate?

The InChIKey is BJDJQLXJTMFUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O5/c1-30(2,3)40-27-15-25(36-29(39)41-31(4,5)6)24(14-22(27)21-13-20(32)10-11-23(21)33)35-28(38)16-26(37)19-9-7-8-18(12-19)17-34/h7-15H,16H2,1-6H3,(H,35,38)(H,36,39).

What are the key properties of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate?

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate has a molecular weight of 563.60 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate is sourced from PubChem (CID 86758267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).