N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C27H33FN4O4 — CID 170180919

IUPACN-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C27H33FN4O4/c1-16(33)29-23(26(2,3)4)25(35)32-15-19(34)14-22(32)24-30-27(5,36-31-24)18-12-10-17(11-13-18)20-8-6-7-9-21(20)28/h6-13,19,22-23,34H,14-15H2,1-5H3,(H,29,33)(H,30,31)/t19-,22+,23-,27?/m1/s1
InChIKeyZLMWOAQSDXZLJN-YNIDZABYSA-N
MW496.58 g/mol
LogP3.11
Rot. Bonds5

About N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 170180919) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID170180919
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC NameN-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C27H33FN4O4/c1-16(33)29-23(26(2,3)4)25(35)32-15-19(34)14-22(32)24-30-27(5,36-31-24)18-12-10-17(11-13-18)20-8-6-7-9-21(20)28/h6-13,19,22-23,34H,14-15H2,1-5H3,(H,29,33)(H,30,31)/t19-,22+,23-,27?/m1/s1
InChIKeyZLMWOAQSDXZLJN-YNIDZABYSA-N
XLogP3.11
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 170180919) is N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The InChIKey is ZLMWOAQSDXZLJN-YNIDZABYSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-16(33)29-23(26(2,3)4)25(35)32-15-19(34)14-22(32)24-30-27(5,36-31-24)18-12-10-17(11-13-18)20-8-6-7-9-21(20)28/h6-13,19,22-23,34H,14-15H2,1-5H3,(H,29,33)(H,30,31)/t19-,22+,23-,27?/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 496.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 170180919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).