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

C21H24F3N5O — CID 2562631

IUPAC1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1CCC(C)C
InChIInChI=1S/C21H24F3N5O/c1-13(2)8-9-28-14(3)10-18(15(28)4)19(30)12-29-26-20(25-27-29)16-6-5-7-17(11-16)21(22,23)24/h5-7,10-11,13H,8-9,12H2,1-4H3
InChIKeyIAJQADCECKGBRM-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.71
Rot. Bonds7

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

1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (PubChem CID 2562631) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
PubChem CID2562631
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1CCC(C)C
InChIInChI=1S/C21H24F3N5O/c1-13(2)8-9-28-14(3)10-18(15(28)4)19(30)12-29-26-20(25-27-29)16-6-5-7-17(11-16)21(22,23)24/h5-7,10-11,13H,8-9,12H2,1-4H3
InChIKeyIAJQADCECKGBRM-UHFFFAOYSA-N
XLogP4.71
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (CID 2562631) is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-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)n1CCC(C)C.
What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is IAJQADCECKGBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-13(2)8-9-28-14(3)10-18(15(28)4)19(30)12-29-26-20(25-27-29)16-6-5-7-17(11-16)21(22,23)24/h5-7,10-11,13H,8-9,12H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 419.45 g/mol, XLogP of 4.71, 7 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-(3-methylbutyl)pyrrol-3-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 2562631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).