N-[(1R)-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 59184570

IUPACN-[(1R)-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
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](CF)N1C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1
InChIInChI=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
InChIKeyWCRDRWRUYGLVFX-HVNZXBJASA-N
MW688.75 g/mol
LogP6.14
Rot. Bonds10

About N-[(1R)-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-[(1R)-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 59184570) has the molecular formula C37H39F3N6O4 and a molecular weight of 688.75 g/mol. Its IUPAC name is N-[(1R)-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 NameN-[(1R)-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 CID59184570
Molecular FormulaC37H39F3N6O4
Molecular Weight688.75 g/mol
Exact Mass688.30
IUPAC NameN-[(1R)-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
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](CF)N1C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1
InChIInChI=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
InChIKeyWCRDRWRUYGLVFX-HVNZXBJASA-N
XLogP6.14
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-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-[(1R)-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 59184570) is N-[(1R)-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-[(1R)-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-[(1R)-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@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](CF)N1C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1.
What is the InChIKey of N-[(1R)-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-HVNZXBJASA-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-[(1R)-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-[(1R)-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-[(1R)-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 59184570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).