[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C21H23F3N2O5S — CID 2388467

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C21H23F3N2O5S/c1-14-10-18(15(2)26(14)13-21(22,23)24)19(27)12-31-20(28)16-6-5-7-17(11-16)32(29,30)25-8-3-4-9-25/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyZGFHDIKVRFSUHB-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.49
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2388467) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2388467
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C21H23F3N2O5S/c1-14-10-18(15(2)26(14)13-21(22,23)24)19(27)12-31-20(28)16-6-5-7-17(11-16)32(29,30)25-8-3-4-9-25/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyZGFHDIKVRFSUHB-UHFFFAOYSA-N
XLogP3.49
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670990
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate
CID 71913629
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524429
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2659545
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2388467) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ZGFHDIKVRFSUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-14-10-18(15(2)26(14)13-21(22,23)24)19(27)12-31-20(28)16-6-5-7-17(11-16)32(29,30)25-8-3-4-9-25/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 472.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2388467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).