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

C22H18ClFN6O2 — CID 91908529

IUPAC(5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C22H18ClFN6O2/c23-15-8-9-18(24)17(11-15)22(31)29-10-4-7-16(12-29)30-13-19(26-28-30)21-25-20(27-32-21)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2
InChIKeyYGTCCBYEPZUNRW-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.26
Rot. Bonds4

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

(5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91908529) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91908529
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name(5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C22H18ClFN6O2/c23-15-8-9-18(24)17(11-15)22(31)29-10-4-7-16(12-29)30-13-19(26-28-30)21-25-20(27-32-21)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2
InChIKeyYGTCCBYEPZUNRW-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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Related Compounds

1-(3,4-difluorobenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892062
1-(3,4-difluorobenzoyl)-4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91891845
2-(4-Fluorophenyl)-1-{4-[4-(3-phenyl-1,2,4-oxadiazol-5-YL)-1H-1,2,3-triazol-1-YL]piperidin-1-YL}ethan-1-one
CID 91892023
5-{1-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-methyl-1,2,4-oxadiazole
CID 91892154
3-cyclopropyl-5-{1-[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazole
CID 91892326
1-(3-Fluorobenzoyl)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-YL)-1H-1,2,3-triazol-1-YL]piperidine
CID 91908543
1-(3-fluorobenzoyl)-4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91891934
1-(3,4-difluorobenzoyl)-4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91891943
1-(2,6-difluorobenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892010
1-(2-chloro-4-fluorobenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892019
1-(3-chloro-4-fluorobenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892020
1-(4-fluorobenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892042

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91908529) is (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is O=C(c1cc(Cl)ccc1F)N1CCCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)C1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is YGTCCBYEPZUNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-15-8-9-18(24)17(11-15)22(31)29-10-4-7-16(12-29)30-13-19(26-28-30)21-25-20(27-32-21)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2.
What are the key properties of (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[3-[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 (5-chloro-2-fluorophenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91908529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).