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

C19H20ClFN6O2 — CID 91891865

IUPAC(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)c1noc(-c2cn(C3CCN(C(=O)c4ccc(F)cc4Cl)CC3)nn2)n1
InChIInChI=1S/C19H20ClFN6O2/c1-11(2)17-22-18(29-24-17)16-10-27(25-23-16)13-5-7-26(8-6-13)19(28)14-4-3-12(21)9-15(14)20/h3-4,9-11,13H,5-8H2,1-2H3
InChIKeySQUVDTZYBFBKFI-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.72
Rot. Bonds4

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

(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91891865) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91891865
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)c1noc(-c2cn(C3CCN(C(=O)c4ccc(F)cc4Cl)CC3)nn2)n1
InChIInChI=1S/C19H20ClFN6O2/c1-11(2)17-22-18(29-24-17)16-10-27(25-23-16)13-5-7-26(8-6-13)19(28)14-4-3-12(21)9-15(14)20/h3-4,9-11,13H,5-8H2,1-2H3
InChIKeySQUVDTZYBFBKFI-UHFFFAOYSA-N
XLogP3.72
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91891865) is (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is CC(C)c1noc(-c2cn(C3CCN(C(=O)c4ccc(F)cc4Cl)CC3)nn2)n1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is SQUVDTZYBFBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-11(2)17-22-18(29-24-17)16-10-27(25-23-16)13-5-7-26(8-6-13)19(28)14-4-3-12(21)9-15(14)20/h3-4,9-11,13H,5-8H2,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 418.86 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91891865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).