3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole

C16H16F4N4O — CID 101107635

IUPAC3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
SMILESFc1c(F)c(N2CCCC2)c(F)c(F)c1-c1nc(N2CCCC2)no1
InChIInChI=1S/C16H16F4N4O/c17-10-9(15-21-16(22-25-15)24-7-3-4-8-24)11(18)13(20)14(12(10)19)23-5-1-2-6-23/h1-8H2
InChIKeyNBAKXKDMCBKUKF-UHFFFAOYSA-N
MW356.32 g/mol
LogP3.49
Rot. Bonds3

About 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole

3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 101107635) has the molecular formula C16H16F4N4O and a molecular weight of 356.32 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID101107635
Molecular FormulaC16H16F4N4O
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
SMILESFc1c(F)c(N2CCCC2)c(F)c(F)c1-c1nc(N2CCCC2)no1
InChIInChI=1S/C16H16F4N4O/c17-10-9(15-21-16(22-25-15)24-7-3-4-8-24)11(18)13(20)14(12(10)19)23-5-1-2-6-23/h1-8H2
InChIKeyNBAKXKDMCBKUKF-UHFFFAOYSA-N
XLogP3.49
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 116808104
3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 116806756
2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 106527582
[5-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)furan-2-yl]methanamine
CID 116807317
5-(2,3-dihydro-1H-isoindol-5-yl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806663
4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 10037288
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 116808037
3-fluoro-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116807548
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 116806716
6-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116808091
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 116808545
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)thiophen-3-ol
CID 136994389

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole (CID 101107635) is 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole is Fc1c(F)c(N2CCCC2)c(F)c(F)c1-c1nc(N2CCCC2)no1.
What is the InChIKey of 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is NBAKXKDMCBKUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O/c17-10-9(15-21-16(22-25-15)24-7-3-4-8-24)11(18)13(20)14(12(10)19)23-5-1-2-6-23/h1-8H2.
What are the key properties of 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 356.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 101107635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).