[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

C18H18F3NO5S — CID 2670990

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H18F3NO5S/c1-11-8-15(12(2)22(11)10-18(19,20)21)16(23)9-27-17(24)13-4-6-14(7-5-13)28(3,25)26/h4-8H,9-10H2,1-3H3
InChIKeyAZDLZCCLGHCVMM-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.11
Rot. Bonds6

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2670990) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2670990
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H18F3NO5S/c1-11-8-15(12(2)22(11)10-18(19,20)21)16(23)9-27-17(24)13-4-6-14(7-5-13)28(3,25)26/h4-8H,9-10H2,1-3H3
InChIKeyAZDLZCCLGHCVMM-UHFFFAOYSA-N
XLogP3.11
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959574
[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-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2388467
[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] 3-methylthiophene-2-carboxylate
CID 8897899
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2513120
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2670990) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)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] 4-methylsulfonylbenzoate?
The InChIKey is AZDLZCCLGHCVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-11-8-15(12(2)22(11)10-18(19,20)21)16(23)9-27-17(24)13-4-6-14(7-5-13)28(3,25)26/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 417.41 g/mol, XLogP of 3.11, 6 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] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).