5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C21H20F3N5O — CID 53300753

IUPAC5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCC1(c2nnnn2Cc2ccccc2)CCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O/c1-20(19-25-26-27-29(19)14-15-6-3-2-4-7-15)11-10-18(30)28(20)13-16-8-5-9-17(12-16)21(22,23)24/h2-9,12H,10-11,13-14H2,1H3
InChIKeyVMBCDTKDQALPTF-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.78
Rot. Bonds5

About 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 53300753) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID53300753
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCC1(c2nnnn2Cc2ccccc2)CCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O/c1-20(19-25-26-27-29(19)14-15-6-3-2-4-7-15)11-10-18(30)28(20)13-16-8-5-9-17(12-16)21(22,23)24/h2-9,12H,10-11,13-14H2,1H3
InChIKeyVMBCDTKDQALPTF-UHFFFAOYSA-N
XLogP3.78
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165140466
(2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 167188101
5-(1-Benzyltetrazol-5-yl)-1-cyclopropyl-5-methylpyrrolidin-2-one
CID 53300801
5-(1-Butyltetrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300802
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 53300742
5-(1-Benzyltetrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300792
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300744
5-(1-Benzyltetrazol-5-yl)-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300755
5-(1-Butyltetrazol-5-yl)-1-[(3-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300764
5-(1-Butyltetrazol-5-yl)-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300766
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300782
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 53300784

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 53300753) is 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is CC1(c2nnnn2Cc2ccccc2)CCC(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is VMBCDTKDQALPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-20(19-25-26-27-29(19)14-15-6-3-2-4-7-15)11-10-18(30)28(20)13-16-8-5-9-17(12-16)21(22,23)24/h2-9,12H,10-11,13-14H2,1H3.
What are the key properties of 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 415.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 53300753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).