1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C29H33FN4O4 — CID 166779149

IUPAC1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCC[C@@]1(c2ccc(-c3ccccc3F)cc2)N=C([C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C)no2)C(C)C)NO1
InChIInChI=1S/C29H33FN4O4/c1-5-29(20-12-10-19(11-13-20)22-8-6-7-9-23(22)30)31-27(33-38-29)24-15-21(35)16-34(24)28(36)26(17(2)3)25-14-18(4)32-37-25/h6-14,17,21,24,26,35H,5,15-16H2,1-4H3,(H,31,33)/t21-,24+,26?,29-/m1/s1
InChIKeyKILREDFECIJUHD-HWFPVONRSA-N
MW520.61 g/mol
LogP4.69
Rot. Bonds7

About 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 166779149) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID166779149
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCC[C@@]1(c2ccc(-c3ccccc3F)cc2)N=C([C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C)no2)C(C)C)NO1
InChIInChI=1S/C29H33FN4O4/c1-5-29(20-12-10-19(11-13-20)22-8-6-7-9-23(22)30)31-27(33-38-29)24-15-21(35)16-34(24)28(36)26(17(2)3)25-14-18(4)32-37-25/h6-14,17,21,24,26,35H,5,15-16H2,1-4H3,(H,31,33)/t21-,24+,26?,29-/m1/s1
InChIKeyKILREDFECIJUHD-HWFPVONRSA-N
XLogP4.69
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Related Compounds

(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one
CID 142572338
1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 162131646
1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 166771169
(2R)-1-[(2S,4R)-4-hydroxy-2-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572607
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 163415183
1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572721
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 170180920
6-[4-[(4R)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]-1-methylpyridin-2-one
CID 142572498
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 159587033
1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 166968408
2-[4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-(4-pyridin-3-ylphenyl)-1H-imidazol-5-one
CID 142572787
(4S)-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-(4-pyridin-3-ylphenyl)-1H-imidazol-5-one
CID 142572853

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 166779149) is 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is CC[C@@]1(c2ccc(-c3ccccc3F)cc2)N=C([C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C)no2)C(C)C)NO1.
What is the InChIKey of 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is KILREDFECIJUHD-HWFPVONRSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-5-29(20-12-10-19(11-13-20)22-8-6-7-9-23(22)30)31-27(33-38-29)24-15-21(35)16-34(24)28(36)26(17(2)3)25-14-18(4)32-37-25/h6-14,17,21,24,26,35H,5,15-16H2,1-4H3,(H,31,33)/t21-,24+,26?,29-/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 520.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 166779149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).