[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone

C25H24BrF2N7O3 — CID 68555991

IUPAC[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone
SMILESC[C@@H](N1CCN(C(=O)c2nc(-c3ccc(Br)cc3)no2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H24BrF2N7O3/c1-16(25(37,13-35-15-29-14-30-35)20-7-6-19(27)12-21(20)28)33-8-10-34(11-9-33)24(36)23-31-22(32-38-23)17-2-4-18(26)5-3-17/h2-7,12,14-16,37H,8-11,13H2,1H3/t16-,25-/m1/s1
InChIKeyXOZRNVBIJSWZJY-PUAOIOHZSA-N
MW588.41 g/mol
LogP3.10
Rot. Bonds7

About [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone

[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone (PubChem CID 68555991) has the molecular formula C25H24BrF2N7O3 and a molecular weight of 588.41 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone
PubChem CID68555991
Molecular FormulaC25H24BrF2N7O3
Molecular Weight588.41 g/mol
Exact Mass587.11
IUPAC Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone
SMILESC[C@@H](N1CCN(C(=O)c2nc(-c3ccc(Br)cc3)no2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H24BrF2N7O3/c1-16(25(37,13-35-15-29-14-30-35)20-7-6-19(27)12-21(20)28)33-8-10-34(11-9-33)24(36)23-31-22(32-38-23)17-2-4-18(26)5-3-17/h2-7,12,14-16,37H,8-11,13H2,1H3/t16-,25-/m1/s1
InChIKeyXOZRNVBIJSWZJY-PUAOIOHZSA-N
XLogP3.10
TPSA113.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
CID 15481717
[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone
CID 67148608
(2S,3S)-2-(2,4-difluorophenyl)-3-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 100948794
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
(2R,3R)-3-[4-(cyclopropylmethylidene)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54025900
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2-methylpyrimidin-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676039
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358991
2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
CID 141459156
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67568292
5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]pyridine-2-carbonitrile
CID 90327314

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone (CID 68555991) is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone is C[C@@H](N1CCN(C(=O)c2nc(-c3ccc(Br)cc3)no2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone?
The InChIKey is XOZRNVBIJSWZJY-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H24BrF2N7O3/c1-16(25(37,13-35-15-29-14-30-35)20-7-6-19(27)12-21(20)28)33-8-10-34(11-9-33)24(36)23-31-22(32-38-23)17-2-4-18(26)5-3-17/h2-7,12,14-16,37H,8-11,13H2,1H3/t16-,25-/m1/s1.
What are the key properties of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone?
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone has a molecular weight of 588.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 68555991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).