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

C20H20F2N2O2 — CID 91593238

IUPAC(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
SMILESN[C@@H](CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C(=O)CO
InChIInChI=1S/C20H20F2N2O2/c21-15-6-7-17(22)16(9-15)14-8-19(13-4-2-1-3-5-13)24(10-14)11-18(23)20(26)12-25/h1-9,18-19,25H,10-12,23H2/t18-,19?/m0/s1
InChIKeyOLUIAUAKMFCLLD-OYKVQYDMSA-N
MW358.39 g/mol
LogP2.29
Rot. Bonds6

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

(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one (PubChem CID 91593238) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
PubChem CID91593238
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
SMILESN[C@@H](CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C(=O)CO
InChIInChI=1S/C20H20F2N2O2/c21-15-6-7-17(22)16(9-15)14-8-19(13-4-2-1-3-5-13)24(10-14)11-18(23)20(26)12-25/h1-9,18-19,25H,10-12,23H2/t18-,19?/m0/s1
InChIKeyOLUIAUAKMFCLLD-OYKVQYDMSA-N
XLogP2.29
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]butanamide
CID 142842983
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one
CID 69266113
(2S)-4-(2,5-difluorophenyl)-1-(2-ethylsulfonylethyl)-2-phenyl-2,5-dihydropyrrole
CID 58641378
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 59682327
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
3-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-ethylprop-1-en-2-amine
CID 142842990
(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one
CID 58641438
[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid
CID 68898522

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one?
The IUPAC name of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one (CID 91593238) is (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one.
What is the SMILES notation for (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one?
The canonical SMILES for (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one is N[C@@H](CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C(=O)CO.
What is the InChIKey of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one?
The InChIKey is OLUIAUAKMFCLLD-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c21-15-6-7-17(22)16(9-15)14-8-19(13-4-2-1-3-5-13)24(10-14)11-18(23)20(26)12-25/h1-9,18-19,25H,10-12,23H2/t18-,19?/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one?
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one has a molecular weight of 358.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one is sourced from PubChem (CID 91593238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).