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

C23H25F2N3O — CID 69266113

IUPAC1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one
SMILESO=C(CN1CCNCC1)CN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C23H25F2N3O/c24-19-6-7-22(25)21(13-19)18-12-23(17-4-2-1-3-5-17)28(14-18)16-20(29)15-27-10-8-26-9-11-27/h1-7,12-13,23,26H,8-11,14-16H2/t23-/m0/s1
InChIKeyHXXDYSHTENRQNN-QHCPKHFHSA-N
MW397.47 g/mol
LogP2.88
Rot. Bonds6

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

1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one (PubChem CID 69266113) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one
PubChem CID69266113
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one
SMILESO=C(CN1CCNCC1)CN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C23H25F2N3O/c24-19-6-7-22(25)21(13-19)18-12-23(17-4-2-1-3-5-17)28(14-18)16-20(29)15-27-10-8-26-9-11-27/h1-7,12-13,23,26H,8-11,14-16H2/t23-/m0/s1
InChIKeyHXXDYSHTENRQNN-QHCPKHFHSA-N
XLogP2.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402
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CID 91593238
3-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-ethylprop-1-en-2-amine
CID 142842990
1-[4-(2,5-difluorophenyl)-6-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 10403280
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900
2-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylbutanamide
CID 68897092
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 59682327

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one?
The IUPAC name of 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one (CID 69266113) is 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one.
What is the SMILES notation for 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one?
The canonical SMILES for 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one is O=C(CN1CCNCC1)CN1CC(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]-3-piperazin-1-ylpropan-2-one?
The InChIKey is HXXDYSHTENRQNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25F2N3O/c24-19-6-7-22(25)21(13-19)18-12-23(17-4-2-1-3-5-17)28(14-18)16-20(29)15-27-10-8-26-9-11-27/h1-7,12-13,23,26H,8-11,14-16H2/t23-/m0/s1.
What are the key properties of 1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one?
1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one has a molecular weight of 397.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-piperazin-1-ylpropan-2-one is sourced from PubChem (CID 69266113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).