(3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

C23H21FN6O3 — CID 91908530

IUPAC(3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1F
InChIInChI=1S/C23H21FN6O3/c1-32-20-10-9-16(12-18(20)24)23(31)29-11-5-8-17(13-29)30-14-19(26-28-30)22-25-21(27-33-22)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3
InChIKeyYTPWAPVTOZNPLD-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.62
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91908530) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91908530
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name(3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1F
InChIInChI=1S/C23H21FN6O3/c1-32-20-10-9-16(12-18(20)24)23(31)29-11-5-8-17(13-29)30-14-19(26-28-30)22-25-21(27-33-22)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3
InChIKeyYTPWAPVTOZNPLD-UHFFFAOYSA-N
XLogP3.62
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91908530) is (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is YTPWAPVTOZNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-32-20-10-9-16(12-18(20)24)23(31)29-11-5-8-17(13-29)30-14-19(26-28-30)22-25-21(27-33-22)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 448.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91908530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).