(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-2-(methylamino)butan-1-one

C26H33FN4O3 — CID 163401380

IUPAC(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-2-(methylamino)butan-1-one
SMILESCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C26H33FN4O3/c1-25(2,3)22(28-5)24(33)31-15-18(32)14-21(31)23-29-26(4,34-30-23)17-12-10-16(11-13-17)19-8-6-7-9-20(19)27/h6-13,18,21-22,28,32H,14-15H2,1-5H3,(H,29,30)/t18-,21+,22-,26?/m1/s1
InChIKeyHXDCEJXSDLICKH-VBAGLBJESA-N
MW468.57 g/mol
LogP3.19
Rot. Bonds5

About (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-2-(methylamino)butan-1-one

(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-2-(methylamino)butan-1-one (PubChem CID 163401380) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is (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-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name(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-2-(methylamino)butan-1-one
PubChem CID163401380
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name(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-2-(methylamino)butan-1-one
SMILESCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C26H33FN4O3/c1-25(2,3)22(28-5)24(33)31-15-18(32)14-21(31)23-29-26(4,34-30-23)17-12-10-16(11-13-17)19-8-6-7-9-20(19)27/h6-13,18,21-22,28,32H,14-15H2,1-5H3,(H,29,30)/t18-,21+,22-,26?/m1/s1
InChIKeyHXDCEJXSDLICKH-VBAGLBJESA-N
XLogP3.19
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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-2-(methylamino)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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-2-(methylamino)butan-1-one?
The IUPAC name of (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-2-(methylamino)butan-1-one (CID 163401380) is (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-2-(methylamino)butan-1-one.
What is the SMILES notation for (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-2-(methylamino)butan-1-one?
The canonical SMILES for (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-2-(methylamino)butan-1-one is CN[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 (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-2-(methylamino)butan-1-one?
The InChIKey is HXDCEJXSDLICKH-VBAGLBJESA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-25(2,3)22(28-5)24(33)31-15-18(32)14-21(31)23-29-26(4,34-30-23)17-12-10-16(11-13-17)19-8-6-7-9-20(19)27/h6-13,18,21-22,28,32H,14-15H2,1-5H3,(H,29,30)/t18-,21+,22-,26?/m1/s1.
What are the key properties of (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-2-(methylamino)butan-1-one?
(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-2-(methylamino)butan-1-one has a molecular weight of 468.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-2-(methylamino)butan-1-one is sourced from PubChem (CID 163401380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).