benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C33H36F3N5O2 — CID 58473018

IUPACbenzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1
InChIInChI=1S/C33H36F3N5O2/c1-33(2,3)29(37-17-24-19-40(20-28(24)36)32(42)43-21-23-12-8-5-9-13-23)31-38-30(26-16-25(34)14-15-27(26)35)39-41(31)18-22-10-6-4-7-11-22/h4-16,24,28-29,37H,17-21H2,1-3H3/t24-,28+,29+/m1/s1
InChIKeyADVQAEGPTUZJAS-MHZHKKNFSA-N
MW591.68 g/mol
LogP6.56
Rot. Bonds9

About benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 58473018) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID58473018
Molecular FormulaC33H36F3N5O2
Molecular Weight591.68 g/mol
Exact Mass591.28
IUPAC Namebenzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1
InChIInChI=1S/C33H36F3N5O2/c1-33(2,3)29(37-17-24-19-40(20-28(24)36)32(42)43-21-23-12-8-5-9-13-23)31-38-30(26-16-25(34)14-15-27(26)35)39-41(31)18-22-10-6-4-7-11-22/h4-16,24,28-29,37H,17-21H2,1-3H3/t24-,28+,29+/m1/s1
InChIKeyADVQAEGPTUZJAS-MHZHKKNFSA-N
XLogP6.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 58473018) is benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1.
What is the InChIKey of benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ADVQAEGPTUZJAS-MHZHKKNFSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-33(2,3)29(37-17-24-19-40(20-28(24)36)32(42)43-21-23-12-8-5-9-13-23)31-38-30(26-16-25(34)14-15-27(26)35)39-41(31)18-22-10-6-4-7-11-22/h4-16,24,28-29,37H,17-21H2,1-3H3/t24-,28+,29+/m1/s1.
What are the key properties of benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 591.68 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58473018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).