[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone

C22H22F2N2O2 — CID 68898905

IUPAC[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIInChI=1S/C22H22F2N2O2/c23-17-7-8-20(24)19(13-17)16-12-21(15-5-4-6-18(27)11-15)26(14-16)22(28)25-9-2-1-3-10-25/h4-8,11-13,21,27H,1-3,9-10,14H2/t21-/m0/s1
InChIKeyPZIZNDZXYPHMRD-NRFANRHFSA-N
MW384.43 g/mol
LogP4.72
Rot. Bonds2

About [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone

[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone (PubChem CID 68898905) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
PubChem CID68898905
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIInChI=1S/C22H22F2N2O2/c23-17-7-8-20(24)19(13-17)16-12-21(15-5-4-6-18(27)11-15)26(14-16)22(28)25-9-2-1-3-10-25/h4-8,11-13,21,27H,1-3,9-10,14H2/t21-/m0/s1
InChIKeyPZIZNDZXYPHMRD-NRFANRHFSA-N
XLogP4.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2,5-difluorophenyl)-1-methyl-2,5-dihydropyrrol-2-yl]phenol
CID 142843142
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201
2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid
CID 68896595
(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol
CID 68897179
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641352
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 59682327
3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol
CID 142842930
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641187
2-(3-aminophenyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2,5-dihydropyrrole-1-carboxamide
CID 10088803
(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
CID 59656623
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone (CID 68898905) is [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1.
What is the InChIKey of [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone?
The InChIKey is PZIZNDZXYPHMRD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-17-7-8-20(24)19(13-17)16-12-21(15-5-4-6-18(27)11-15)26(14-16)22(28)25-9-2-1-3-10-25/h4-8,11-13,21,27H,1-3,9-10,14H2/t21-/m0/s1.
What are the key properties of [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone?
[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone has a molecular weight of 384.43 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 68898905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).