1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C20H17ClF3N3O2 — CID 74506580

IUPAC1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClF3N3O2/c21-15-7-1-12(2-8-15)10-27-11-16(28)9-17(27)19-25-18(26-29-19)13-3-5-14(6-4-13)20(22,23)24/h1-8,16-17,28H,9-11H2
InChIKeyYNFXKQBVTNMLSK-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.72
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 74506580) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID74506580
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClF3N3O2/c21-15-7-1-12(2-8-15)10-27-11-16(28)9-17(27)19-25-18(26-29-19)13-3-5-14(6-4-13)20(22,23)24/h1-8,16-17,28H,9-11H2
InChIKeyYNFXKQBVTNMLSK-UHFFFAOYSA-N
XLogP4.72
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507212
1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506588
1-[(4-chlorophenyl)methyl]-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506710
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 163123564
N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
CID 163123561
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743718
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
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
1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
1-(pyridin-3-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506679

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 74506580) is 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is OC1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is YNFXKQBVTNMLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c21-15-7-1-12(2-8-15)10-27-11-16(28)9-17(27)19-25-18(26-29-19)13-3-5-14(6-4-13)20(22,23)24/h1-8,16-17,28H,9-11H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 423.82 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 74506580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).