(2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one

C22H23F2NO2 — CID 58641337

IUPAC(2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H23F2NO2/c1-3-14(2)21(26)22(27)25-13-16(18-12-17(23)9-10-19(18)24)11-20(25)15-7-5-4-6-8-15/h4-12,14,20-21,26H,3,13H2,1-2H3/t14-,20-,21-/m0/s1
InChIKeyCIECXYZYMJMAFN-WVFSVQOHSA-N
MW371.43 g/mol
LogP4.34
Rot. Bonds5

About (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one

(2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one (PubChem CID 58641337) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one
PubChem CID58641337
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H23F2NO2/c1-3-14(2)21(26)22(27)25-13-16(18-12-17(23)9-10-19(18)24)11-20(25)15-7-5-4-6-8-15/h4-12,14,20-21,26H,3,13H2,1-2H3/t14-,20-,21-/m0/s1
InChIKeyCIECXYZYMJMAFN-WVFSVQOHSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one (CID 58641337) is (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one is CC[C@H](C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one?
The InChIKey is CIECXYZYMJMAFN-WVFSVQOHSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-3-14(2)21(26)22(27)25-13-16(18-12-17(23)9-10-19(18)24)11-20(25)15-7-5-4-6-8-15/h4-12,14,20-21,26H,3,13H2,1-2H3/t14-,20-,21-/m0/s1.
What are the key properties of (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one?
(2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one has a molecular weight of 371.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one is sourced from PubChem (CID 58641337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).