N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide

C37H39F3N6O4 — CID 143680589

About N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide

N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide (PubChem CID 143680589) has the molecular formula C37H39F3N6O4 and a molecular weight of 688.75 g/mol. Its IUPAC name is N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide
• PubChem CID: 143680589
• Molecular Formula: C37H39F3N6O4
• Molecular Weight: 688.75 g/mol
• Exact Mass: 688.30
• IUPAC Name: N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide
• SMILES: CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](CF)N1C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C37H39F3N6O4/c1-37(2,3)31(33-41-32(29-21-25(39)13-14-30(29)40)42-45(33)23-24-9-5-4-6-10-24)44(36(49)43-17-19-50-20-18-43)16-15-26(22-38)46-34(47)27-11-7-8-12-28(27)35(46)48/h4-14,21,26,31H,15-20,22-23H2,1-3H3/t26-,31?/m0/s1
• InChIKey: WCRDRWRUYGLVFX-PAMMARIWSA-N
• XLogP: 6.14
• TPSA: 100.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide?

The IUPAC name of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide (CID 143680589) is N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide?

The canonical SMILES for N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](CF)N1C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1.

What is the InChIKey of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide?

The InChIKey is WCRDRWRUYGLVFX-PAMMARIWSA-N. The full InChI is InChI=1S/C37H39F3N6O4/c1-37(2,3)31(33-41-32(29-21-25(39)13-14-30(29)40)42-45(33)23-24-9-5-4-6-10-24)44(36(49)43-17-19-50-20-18-43)16-15-26(22-38)46-34(47)27-11-7-8-12-28(27)35(46)48/h4-14,21,26,31H,15-20,22-23H2,1-3H3/t26-,31?/m0/s1.

What are the key properties of N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide?

N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide has a molecular weight of 688.75 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide is sourced from PubChem (CID 143680589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).