5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C22H18F6N2O3S — CID 87236285

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O3S/c1-12-18(20(31)29-16-4-6-17(7-5-16)34(3,32)33)11-30(2)19(12)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h4-11H,1-3H3,(H,29,31)
InChIKeyPEEYNCBFYWUMKP-UHFFFAOYSA-N
MW504.45 g/mol
LogP5.69
Rot. Bonds4

About 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 87236285) has the molecular formula C22H18F6N2O3S and a molecular weight of 504.45 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID87236285
Molecular FormulaC22H18F6N2O3S
Molecular Weight504.45 g/mol
Exact Mass504.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O3S/c1-12-18(20(31)29-16-4-6-17(7-5-16)34(3,32)33)11-30(2)19(12)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h4-11H,1-3H3,(H,29,31)
InChIKeyPEEYNCBFYWUMKP-UHFFFAOYSA-N
XLogP5.69
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198
5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807934
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrole-3-carboxamide
CID 59807932
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 142762448
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
CID 67377491
5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58488522
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
2-bromo-5-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 81003356
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 87236285) is 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is PEEYNCBFYWUMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O3S/c1-12-18(20(31)29-16-4-6-17(7-5-16)34(3,32)33)11-30(2)19(12)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h4-11H,1-3H3,(H,29,31).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 504.45 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 87236285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).