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N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C18H19F2N9O2 — CID 171144417

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CC(F)(F)CN2C(=O)Cn2cnnn2)nn1
InChIInChI=1S/C18H19F2N9O2/c19-18(20)6-14(29(11-18)16(30)10-28-12-22-24-26-28)8-27-9-15(23-25-27)17(31)21-7-13-4-2-1-3-5-13/h1-5,9,12,14H,6-8,10-11H2,(H,21,31)
InChIKeyMJEGANDBXZIEOD-UHFFFAOYSA-N
MW431.41 g/mol
LogP0.13
Rot. Bonds7

About N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171144417) has the molecular formula C18H19F2N9O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171144417
Molecular FormulaC18H19F2N9O2
Molecular Weight431.41 g/mol
Exact Mass431.16
IUPAC NameN-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CC(F)(F)CN2C(=O)Cn2cnnn2)nn1
InChIInChI=1S/C18H19F2N9O2/c19-18(20)6-14(29(11-18)16(30)10-28-12-22-24-26-28)8-27-9-15(23-25-27)17(31)21-7-13-4-2-1-3-5-13/h1-5,9,12,14H,6-8,10-11H2,(H,21,31)
InChIKeyMJEGANDBXZIEOD-UHFFFAOYSA-N
XLogP0.13
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171144417) is N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(CC2CC(F)(F)CN2C(=O)Cn2cnnn2)nn1.
What is the InChIKey of N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is MJEGANDBXZIEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N9O2/c19-18(20)6-14(29(11-18)16(30)10-28-12-22-24-26-28)8-27-9-15(23-25-27)17(31)21-7-13-4-2-1-3-5-13/h1-5,9,12,14H,6-8,10-11H2,(H,21,31).
What are the key properties of N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171144417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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