1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

C19H20F3N5O — CID 8868401

IUPAC1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1C(C)C
InChIInChI=1S/C19H20F3N5O/c1-11(2)27-12(3)8-16(13(27)4)17(28)10-26-24-18(23-25-26)14-6-5-7-15(9-14)19(20,21)22/h5-9,11H,10H2,1-4H3
InChIKeyVOKSBZZJXIUDSX-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.24
Rot. Bonds5

About 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (PubChem CID 8868401) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
PubChem CID8868401
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1C(C)C
InChIInChI=1S/C19H20F3N5O/c1-11(2)27-12(3)8-16(13(27)4)17(28)10-26-24-18(23-25-26)14-6-5-7-15(9-14)19(20,21)22/h5-9,11H,10H2,1-4H3
InChIKeyVOKSBZZJXIUDSX-UHFFFAOYSA-N
XLogP4.24
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
1-(4-tert-butylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7844990
N,N-dimethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 8868431
N-pentan-3-yl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4795699
N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 9491097
N-methyl-N-[(2-methylphenyl)methyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 7419862
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7713256
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 8681591
2-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]acetamide
CID 8681717
N-(2,4-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4796992
N-(2,5-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4798319
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7713086

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (CID 8868401) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is Cc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1C(C)C.
What is the InChIKey of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is VOKSBZZJXIUDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-11(2)27-12(3)8-16(13(27)4)17(28)10-26-24-18(23-25-26)14-6-5-7-15(9-14)19(20,21)22/h5-9,11H,10H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 391.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 8868401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).