1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C21H18ClF3N2O — CID 3710804

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1CCc1cccc(Cl)c1
InChIInChI=1S/C21H18ClF3N2O/c1-13-18(20(26)28)12-19(15-5-7-16(8-6-15)21(23,24)25)27(13)10-9-14-3-2-4-17(22)11-14/h2-8,11-12H,9-10H2,1H3,(H2,26,28)
InChIKeyFWQYBVYIHMRZEF-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.48
Rot. Bonds5

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 3710804) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID3710804
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1CCc1cccc(Cl)c1
InChIInChI=1S/C21H18ClF3N2O/c1-13-18(20(26)28)12-19(15-5-7-16(8-6-15)21(23,24)25)27(13)10-9-14-3-2-4-17(22)11-14/h2-8,11-12H,9-10H2,1H3,(H2,26,28)
InChIKeyFWQYBVYIHMRZEF-UHFFFAOYSA-N
XLogP5.48
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811310
1-[2-(3-chlorophenyl)ethyl]-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 3807697
1-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxamide
CID 3351123
2-methyl-1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3348125
5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3790207
1-[(3-chlorophenyl)methyl]-2-methyl-5-naphthalen-2-ylpyrrole-3-carboxamide
CID 5168469
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3860213
5-(3-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3827290
1-[2-(3-chlorophenyl)ethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxamide
CID 3416100
1-[2-(2-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811307
1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
CID 3853408
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799937

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 3710804) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1CCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is FWQYBVYIHMRZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-13-18(20(26)28)12-19(15-5-7-16(8-6-15)21(23,24)25)27(13)10-9-14-3-2-4-17(22)11-14/h2-8,11-12H,9-10H2,1H3,(H2,26,28).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 406.84 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3710804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).