3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile

C21H17F3N4O3 — CID 26743710

IUPAC3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)30-17-6-4-15(5-7-17)19-26-20(31-27-19)18-9-16(29)12-28(18)11-14-3-1-2-13(8-14)10-25/h1-8,16,18,29H,9,11-12H2/t16-,18+/m1/s1
InChIKeyLAAXWWPWNFDFTH-AEFFLSMTSA-N
MW430.39 g/mol
LogP3.81
Rot. Bonds5

About 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile

3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 26743710) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID26743710
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)30-17-6-4-15(5-7-17)19-26-20(31-27-19)18-9-16(29)12-28(18)11-14-3-1-2-13(8-14)10-25/h1-8,16,18,29H,9,11-12H2/t16-,18+/m1/s1
InChIKeyLAAXWWPWNFDFTH-AEFFLSMTSA-N
XLogP3.81
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(pyridin-3-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506679
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743718
1-(3-phenylpropyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506672
(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743748
1-benzyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507208
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 26744162
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506580
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
1-benzyl-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506708

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile (CID 26743710) is 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1.
What is the InChIKey of 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is LAAXWWPWNFDFTH-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)30-17-6-4-15(5-7-17)19-26-20(31-27-19)18-9-16(29)12-28(18)11-14-3-1-2-13(8-14)10-25/h1-8,16,18,29H,9,11-12H2/t16-,18+/m1/s1.
What are the key properties of 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 430.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 26743710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).