3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole

C20H18ClF3N4O2 — CID 138046396

IUPAC3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2nc(-c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)no2)C1
InChIInChI=1S/C20H18ClF3N4O2/c1-28-7-6-12(11-28)8-17-26-18(27-30-17)13-2-4-15(5-3-13)29-19-16(21)9-14(10-25-19)20(22,23)24/h2-5,9-10,12H,6-8,11H2,1H3
InChIKeyQNFKVMAZFLULKI-UHFFFAOYSA-N
MW438.84 g/mol
LogP5.09
Rot. Bonds5

About 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole

3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 138046396) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID138046396
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2nc(-c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)no2)C1
InChIInChI=1S/C20H18ClF3N4O2/c1-28-7-6-12(11-28)8-17-26-18(27-30-17)13-2-4-15(5-3-13)29-19-16(21)9-14(10-25-19)20(22,23)24/h2-5,9-10,12H,6-8,11H2,1H3
InChIKeyQNFKVMAZFLULKI-UHFFFAOYSA-N
XLogP5.09
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 154771153
3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 4658635
3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 138021548
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 26044680
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
2-(4-methoxyphenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 91916671
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 91906458
1-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 90642368
(E)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-methoxymethanimine
CID 43811221
3-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 25280159

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole (CID 138046396) is 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole is CN1CCC(Cc2nc(-c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)no2)C1.
What is the InChIKey of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is QNFKVMAZFLULKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-28-7-6-12(11-28)8-17-26-18(27-30-17)13-2-4-15(5-3-13)29-19-16(21)9-14(10-25-19)20(22,23)24/h2-5,9-10,12H,6-8,11H2,1H3.
What are the key properties of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 438.84 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 138046396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).