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

C22H23F2NO2 — CID 58641416

IUPAC1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one
SMILESCCCCC(O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H23F2NO2/c1-2-3-9-21(26)22(27)25-14-16(18-13-17(23)10-11-19(18)24)12-20(25)15-7-5-4-6-8-15/h4-8,10-13,20-21,26H,2-3,9,14H2,1H3/t20-,21?/m0/s1
InChIKeyNTHKKDANTWGJGZ-BGERDNNASA-N
MW371.43 g/mol
LogP4.48
Rot. Bonds6

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

1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one (PubChem CID 58641416) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one
PubChem CID58641416
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one
SMILESCCCCC(O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H23F2NO2/c1-2-3-9-21(26)22(27)25-14-16(18-13-17(23)10-11-19(18)24)12-20(25)15-7-5-4-6-8-15/h4-8,10-13,20-21,26H,2-3,9,14H2,1H3/t20-,21?/m0/s1
InChIKeyNTHKKDANTWGJGZ-BGERDNNASA-N
XLogP4.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one?
The IUPAC name of 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one (CID 58641416) is 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one.
What is the SMILES notation for 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one?
The canonical SMILES for 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one is CCCCC(O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one?
The InChIKey is NTHKKDANTWGJGZ-BGERDNNASA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-2-3-9-21(26)22(27)25-14-16(18-13-17(23)10-11-19(18)24)12-20(25)15-7-5-4-6-8-15/h4-8,10-13,20-21,26H,2-3,9,14H2,1H3/t20-,21?/m0/s1.
What are the key properties of 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one?
1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one has a molecular weight of 371.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one is sourced from PubChem (CID 58641416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).