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

C24H26F2N2O2 — CID 58641296

IUPAC3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)N1CCC(O)CC1
InChIInChI=1S/C24H26F2N2O2/c25-19-6-7-22(26)21(15-19)18-14-23(17-4-2-1-3-5-17)28(16-18)13-10-24(30)27-11-8-20(29)9-12-27/h1-7,14-15,20,23,29H,8-13,16H2/t23-/m0/s1
InChIKeyJIPKTQKVFNYKJU-QHCPKHFHSA-N
MW412.48 g/mol
LogP3.78
Rot. Bonds5

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

3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 58641296) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID58641296
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)N1CCC(O)CC1
InChIInChI=1S/C24H26F2N2O2/c25-19-6-7-22(26)21(15-19)18-14-23(17-4-2-1-3-5-17)28(16-18)13-10-24(30)27-11-8-20(29)9-12-27/h1-7,14-15,20,23,29H,8-13,16H2/t23-/m0/s1
InChIKeyJIPKTQKVFNYKJU-QHCPKHFHSA-N
XLogP3.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one (CID 58641296) is 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one is O=C(CCN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)N1CCC(O)CC1.
What is the InChIKey of 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is JIPKTQKVFNYKJU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c25-19-6-7-22(26)21(15-19)18-14-23(17-4-2-1-3-5-17)28(16-18)13-10-24(30)27-11-8-20(29)9-12-27/h1-7,14-15,20,23,29H,8-13,16H2/t23-/m0/s1.
What are the key properties of 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one?
3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 412.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 58641296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).