5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C22H22F3N5O — CID 53300742

IUPAC5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1-n1nnnc1C1(C)CCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O/c1-14-6-4-7-15(2)19(14)30-20(26-27-28-30)21(3)11-10-18(31)29(21)13-16-8-5-9-17(12-16)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyKPSMJOADVVGYJS-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.34
Rot. Bonds4

About 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 53300742) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID53300742
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1-n1nnnc1C1(C)CCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O/c1-14-6-4-7-15(2)19(14)30-20(26-27-28-30)21(3)11-10-18(31)29(21)13-16-8-5-9-17(12-16)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyKPSMJOADVVGYJS-UHFFFAOYSA-N
XLogP4.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 53300746
1-Cyclopropyl-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53300791
3-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyrrolidin-1-yl-methyl}-8-methyl-1H-quinolin-2-one
CID 650268
N-{[4-(dimethylamino)phenyl][1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]methyl}-N-methylacetamide
CID 15945663
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 53300747
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(2-fluorophenethyl)isoindolin-1-one
CID 53301669
2-cyclopropyl-3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301675
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300744
5-(1-Benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 53300753
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
1-(Cyclohexylmethyl)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53300787

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 53300742) is 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is Cc1cccc(C)c1-n1nnnc1C1(C)CCC(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is KPSMJOADVVGYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-14-6-4-7-15(2)19(14)30-20(26-27-28-30)21(3)11-10-18(31)29(21)13-16-8-5-9-17(12-16)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 429.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 53300742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).