[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate

C22H18ClF3N2O5S — CID 67376657

IUPAC[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N2O5S/c1-12-17(21(30)27-15-5-7-16(8-6-15)34(3,31)32)11-20(33-13(2)29)28(12)19-9-4-14(23)10-18(19)22(24,25)26/h4-11H,1-3H3,(H,27,30)
InChIKeyFSBJZYLEVLKABU-UHFFFAOYSA-N
MW514.91 g/mol
LogP5.04
Rot. Bonds5

About [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate

[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate (PubChem CID 67376657) has the molecular formula C22H18ClF3N2O5S and a molecular weight of 514.91 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate
PubChem CID67376657
Molecular FormulaC22H18ClF3N2O5S
Molecular Weight514.91 g/mol
Exact Mass514.06
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N2O5S/c1-12-17(21(30)27-15-5-7-16(8-6-15)34(3,31)32)11-20(33-13(2)29)28(12)19-9-4-14(23)10-18(19)22(24,25)26/h4-11H,1-3H3,(H,27,30)
InChIKeyFSBJZYLEVLKABU-UHFFFAOYSA-N
XLogP5.04
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide
CID 67448348
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279096
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483035
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807746
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate (CID 67376657) is [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate is CC(=O)Oc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate?
The InChIKey is FSBJZYLEVLKABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O5S/c1-12-17(21(30)27-15-5-7-16(8-6-15)34(3,31)32)11-20(33-13(2)29)28(12)19-9-4-14(23)10-18(19)22(24,25)26/h4-11H,1-3H3,(H,27,30).
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate?
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate has a molecular weight of 514.91 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate is sourced from PubChem (CID 67376657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).