[(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C19H16F3NO3S — CID 102500471

IUPAC[(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)N1C=C[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3S/c1-27(25,26)23-12-11-16(13-5-3-2-4-6-13)17(23)18(24)14-7-9-15(10-8-14)19(20,21)22/h2-12,16-17H,1H3/t16-,17+/m0/s1
InChIKeyOVVCFTVLXNIMNP-DLBZAZTESA-N
MW395.40 g/mol
LogP3.83
Rot. Bonds4

About [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 102500471) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID102500471
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name[(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)N1C=C[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3S/c1-27(25,26)23-12-11-16(13-5-3-2-4-6-13)17(23)18(24)14-7-9-15(10-8-14)19(20,21)22/h2-12,16-17H,1H3/t16-,17+/m0/s1
InChIKeyOVVCFTVLXNIMNP-DLBZAZTESA-N
XLogP3.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 102500471) is [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)N1C=C[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is OVVCFTVLXNIMNP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-27(25,26)23-12-11-16(13-5-3-2-4-6-13)17(23)18(24)14-7-9-15(10-8-14)19(20,21)22/h2-12,16-17H,1H3/t16-,17+/m0/s1.
What are the key properties of [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 395.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-methylsulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102500471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).