1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone

C21H17ClF3NO — CID 90005406

IUPAC1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H17ClF3NO/c1-13-18(16-8-10-17(22)11-9-16)19(14(2)27)26(20(13)21(23,24)25)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyXTUQXFJIBUKUEE-UHFFFAOYSA-N
MW391.82 g/mol
LogP6.39
Rot. Bonds4

About 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone

1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone (PubChem CID 90005406) has the molecular formula C21H17ClF3NO and a molecular weight of 391.82 g/mol. Its IUPAC name is 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone
PubChem CID90005406
Molecular FormulaC21H17ClF3NO
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H17ClF3NO/c1-13-18(16-8-10-17(22)11-9-16)19(14(2)27)26(20(13)21(23,24)25)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyXTUQXFJIBUKUEE-UHFFFAOYSA-N
XLogP6.39
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.82
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone (CID 90005406) is 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone is CC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone?
The InChIKey is XTUQXFJIBUKUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO/c1-13-18(16-8-10-17(22)11-9-16)19(14(2)27)26(20(13)21(23,24)25)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone?
1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone has a molecular weight of 391.82 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 90005406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).