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

C20H15Cl3N4O — CID 86287982

IUPAC1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESClc1cccc(-c2nnc(C(NCc3ccc(Cl)c(Cl)c3)c3ccc[nH]3)o2)c1
InChIInChI=1S/C20H15Cl3N4O/c21-14-4-1-3-13(10-14)19-26-27-20(28-19)18(17-5-2-8-24-17)25-11-12-6-7-15(22)16(23)9-12/h1-10,18,24-25H,11H2
InChIKeyYMALRFXMIOWYSW-UHFFFAOYSA-N
MW433.73 g/mol
LogP5.90
Rot. Bonds6

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

1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 86287982) has the molecular formula C20H15Cl3N4O and a molecular weight of 433.73 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID86287982
Molecular FormulaC20H15Cl3N4O
Molecular Weight433.73 g/mol
Exact Mass432.03
IUPAC Name1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESClc1cccc(-c2nnc(C(NCc3ccc(Cl)c(Cl)c3)c3ccc[nH]3)o2)c1
InChIInChI=1S/C20H15Cl3N4O/c21-14-4-1-3-13(10-14)19-26-27-20(28-19)18(17-5-2-8-24-17)25-11-12-6-7-15(22)16(23)9-12/h1-10,18,24-25H,11H2
InChIKeyYMALRFXMIOWYSW-UHFFFAOYSA-N
XLogP5.90
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.73
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (CID 86287982) is 1-[5-(3-chlorophenyl)-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-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is Clc1cccc(-c2nnc(C(NCc3ccc(Cl)c(Cl)c3)c3ccc[nH]3)o2)c1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is YMALRFXMIOWYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N4O/c21-14-4-1-3-13(10-14)19-26-27-20(28-19)18(17-5-2-8-24-17)25-11-12-6-7-15(22)16(23)9-12/h1-10,18,24-25H,11H2.
What are the key properties of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 433.73 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 86287982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).