[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone

C22H18F2N6O3 — CID 71566513

IUPAC[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1
InChIInChI=1S/C22H18F2N6O3/c23-18-10-17(20(11-19(18)24)30-26-4-5-27-30)22(31)29-6-7-32-12-16(29)9-14-2-1-3-15(8-14)21-25-13-33-28-21/h1-5,8,10-11,13,16H,6-7,9,12H2/t16-/m1/s1
InChIKeyKOVCCWGOMZVONL-MRXNPFEDSA-N
MW452.42 g/mol
LogP2.68
Rot. Bonds5

About [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone

[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone (PubChem CID 71566513) has the molecular formula C22H18F2N6O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
PubChem CID71566513
Molecular FormulaC22H18F2N6O3
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1
InChIInChI=1S/C22H18F2N6O3/c23-18-10-17(20(11-19(18)24)30-26-4-5-27-30)22(31)29-6-7-32-12-16(29)9-14-2-1-3-15(8-14)21-25-13-33-28-21/h1-5,8,10-11,13,16H,6-7,9,12H2/t16-/m1/s1
InChIKeyKOVCCWGOMZVONL-MRXNPFEDSA-N
XLogP2.68
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
The IUPAC name of [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone (CID 71566513) is [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
The canonical SMILES for [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone is O=C(c1cc(F)c(F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1.
What is the InChIKey of [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
The InChIKey is KOVCCWGOMZVONL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18F2N6O3/c23-18-10-17(20(11-19(18)24)30-26-4-5-27-30)22(31)29-6-7-32-12-16(29)9-14-2-1-3-15(8-14)21-25-13-33-28-21/h1-5,8,10-11,13,16H,6-7,9,12H2/t16-/m1/s1.
What are the key properties of [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone has a molecular weight of 452.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 71566513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).