1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine

C20H15BrCl2N4O — CID 86287983

IUPAC1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESClc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3ccc(Br)cc3)o2)cc1Cl
InChIInChI=1S/C20H15BrCl2N4O/c21-14-6-4-13(5-7-14)19-26-27-20(28-19)18(17-2-1-9-24-17)25-11-12-3-8-15(22)16(23)10-12/h1-10,18,24-25H,11H2
InChIKeyVUYABTCFGWBGEZ-UHFFFAOYSA-N
MW478.18 g/mol
LogP6.01
Rot. Bonds6

About 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine

1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 86287983) has the molecular formula C20H15BrCl2N4O and a molecular weight of 478.18 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID86287983
Molecular FormulaC20H15BrCl2N4O
Molecular Weight478.18 g/mol
Exact Mass475.98
IUPAC Name1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESClc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3ccc(Br)cc3)o2)cc1Cl
InChIInChI=1S/C20H15BrCl2N4O/c21-14-6-4-13(5-7-14)19-26-27-20(28-19)18(17-2-1-9-24-17)25-11-12-3-8-15(22)16(23)10-12/h1-10,18,24-25H,11H2
InChIKeyVUYABTCFGWBGEZ-UHFFFAOYSA-N
XLogP6.01
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.18
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (CID 86287983) is 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is Clc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3ccc(Br)cc3)o2)cc1Cl.
What is the InChIKey of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is VUYABTCFGWBGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2N4O/c21-14-6-4-13(5-7-14)19-26-27-20(28-19)18(17-2-1-9-24-17)25-11-12-3-8-15(22)16(23)10-12/h1-10,18,24-25H,11H2.
What are the key properties of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 478.18 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 86287983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).