2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole

C20H26BrN3O — CID 97014555

IUPAC2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CN2CCC[C@H]2CC2CCCCC2)o1
InChIInChI=1S/C20H26BrN3O/c21-18-11-5-4-10-17(18)20-23-22-19(25-20)14-24-12-6-9-16(24)13-15-7-2-1-3-8-15/h4-5,10-11,15-16H,1-3,6-9,12-14H2/t16-/m0/s1
InChIKeyNBLSVFLNVPYIJK-INIZCTEOSA-N
MW404.35 g/mol
LogP5.43
Rot. Bonds5

About 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 97014555) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID97014555
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC Name2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CN2CCC[C@H]2CC2CCCCC2)o1
InChIInChI=1S/C20H26BrN3O/c21-18-11-5-4-10-17(18)20-23-22-19(25-20)14-24-12-6-9-16(24)13-15-7-2-1-3-8-15/h4-5,10-11,15-16H,1-3,6-9,12-14H2/t16-/m0/s1
InChIKeyNBLSVFLNVPYIJK-INIZCTEOSA-N
XLogP5.43
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole (CID 97014555) is 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole is Brc1ccccc1-c1nnc(CN2CCC[C@H]2CC2CCCCC2)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is NBLSVFLNVPYIJK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26BrN3O/c21-18-11-5-4-10-17(18)20-23-22-19(25-20)14-24-12-6-9-16(24)13-15-7-2-1-3-8-15/h4-5,10-11,15-16H,1-3,6-9,12-14H2/t16-/m0/s1.
What are the key properties of 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 404.35 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 97014555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).