N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C21H21FN6O2 — CID 16799168

IUPACN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C21H21FN6O2/c1-13-3-6-18(9-14(13)2)28-19(24-25-26-28)11-23-21(30)15-10-20(29)27(12-15)17-7-4-16(22)5-8-17/h3-9,15H,10-12H2,1-2H3,(H,23,30)
InChIKeyQHMKSTQFBVBKQY-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.09
Rot. Bonds5

About N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 16799168) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID16799168
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C21H21FN6O2/c1-13-3-6-18(9-14(13)2)28-19(24-25-26-28)11-23-21(30)15-10-20(29)27(12-15)17-7-4-16(22)5-8-17/h3-9,15H,10-12H2,1-2H3,(H,23,30)
InChIKeyQHMKSTQFBVBKQY-UHFFFAOYSA-N
XLogP2.09
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 16799168) is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1C.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QHMKSTQFBVBKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-13-3-6-18(9-14(13)2)28-19(24-25-26-28)11-23-21(30)15-10-20(29)27(12-15)17-7-4-16(22)5-8-17/h3-9,15H,10-12H2,1-2H3,(H,23,30).
What are the key properties of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16799168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).