[(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone

C21H19ClF3NO2 — CID 138978546

IUPAC[(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone
SMILESC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN(Cc2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H19ClF3NO2/c1-20(21(23,24)25)17(19(28)15-7-9-16(22)10-8-15)12-26(18(20)13-27)11-14-5-3-2-4-6-14/h2-10,12,18,27H,11,13H2,1H3/t18-,20+/m1/s1
InChIKeyLLBIDYCJVFHUNO-QUCCMNQESA-N
MW409.84 g/mol
LogP4.85
Rot. Bonds5

About [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone

[(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone (PubChem CID 138978546) has the molecular formula C21H19ClF3NO2 and a molecular weight of 409.84 g/mol. Its IUPAC name is [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone
PubChem CID138978546
Molecular FormulaC21H19ClF3NO2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name[(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone
SMILESC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN(Cc2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H19ClF3NO2/c1-20(21(23,24)25)17(19(28)15-7-9-16(22)10-8-15)12-26(18(20)13-27)11-14-5-3-2-4-6-14/h2-10,12,18,27H,11,13H2,1H3/t18-,20+/m1/s1
InChIKeyLLBIDYCJVFHUNO-QUCCMNQESA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone (CID 138978546) is [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone is C[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN(Cc2ccccc2)[C@@H]1CO.
What is the InChIKey of [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone?
The InChIKey is LLBIDYCJVFHUNO-QUCCMNQESA-N. The full InChI is InChI=1S/C21H19ClF3NO2/c1-20(21(23,24)25)17(19(28)15-7-9-16(22)10-8-15)12-26(18(20)13-27)11-14-5-3-2-4-6-14/h2-10,12,18,27H,11,13H2,1H3/t18-,20+/m1/s1.
What are the key properties of [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone?
[(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone has a molecular weight of 409.84 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzyl-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-2H-pyrrol-4-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 138978546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).