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

C22H18ClFN6O2 — CID 91892020

IUPAC(3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1
InChIInChI=1S/C22H18ClFN6O2/c23-17-12-15(6-7-18(17)24)22(31)29-10-8-16(9-11-29)30-13-19(26-28-30)21-25-20(27-32-21)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2
InChIKeyLGTKDWGRGJBVHE-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.26
Rot. Bonds4

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

(3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91892020) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91892020
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1
InChIInChI=1S/C22H18ClFN6O2/c23-17-12-15(6-7-18(17)24)22(31)29-10-8-16(9-11-29)30-13-19(26-28-30)21-25-20(27-32-21)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2
InChIKeyLGTKDWGRGJBVHE-UHFFFAOYSA-N
XLogP4.26
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91892020) is (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is LGTKDWGRGJBVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-17-12-15(6-7-18(17)24)22(31)29-10-8-16(9-11-29)30-13-19(26-28-30)21-25-20(27-32-21)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 452.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91892020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).