(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol

C26H35FN4O2 — CID 170180989

IUPAC(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol
SMILESCN[C@H](CN1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C26H35FN4O2/c1-25(2,3)23(28-5)16-31-15-19(32)14-22(31)24-29-26(4,33-30-24)18-12-10-17(11-13-18)20-8-6-7-9-21(20)27/h6-13,19,22-23,28,32H,14-16H2,1-5H3,(H,29,30)/t19-,22+,23-,26?/m1/s1
InChIKeyZKVBZSQDNAJTFF-WTLZMQLMSA-N
MW454.59 g/mol
LogP3.67
Rot. Bonds6

About (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol

(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol (PubChem CID 170180989) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol
PubChem CID170180989
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol
SMILESCN[C@H](CN1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C26H35FN4O2/c1-25(2,3)23(28-5)16-31-15-19(32)14-22(31)24-29-26(4,33-30-24)18-12-10-17(11-13-18)20-8-6-7-9-21(20)27/h6-13,19,22-23,28,32H,14-16H2,1-5H3,(H,29,30)/t19-,22+,23-,26?/m1/s1
InChIKeyZKVBZSQDNAJTFF-WTLZMQLMSA-N
XLogP3.67
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol 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 (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol (CID 170180989) is (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol is CN[C@H](CN1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C.
What is the InChIKey of (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol?
The InChIKey is ZKVBZSQDNAJTFF-WTLZMQLMSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-25(2,3)23(28-5)16-31-15-19(32)14-22(31)24-29-26(4,33-30-24)18-12-10-17(11-13-18)20-8-6-7-9-21(20)27/h6-13,19,22-23,28,32H,14-16H2,1-5H3,(H,29,30)/t19-,22+,23-,26?/m1/s1.
What are the key properties of (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol?
(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol has a molecular weight of 454.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-5-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 170180989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).