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

C21H19FN4O2 — CID 90671399

IUPACN-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(-c2nnc(C(NCc3ccc(F)cc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C21H19FN4O2/c1-27-17-10-6-15(7-11-17)20-25-26-21(28-20)19(18-3-2-12-23-18)24-13-14-4-8-16(22)9-5-14/h2-12,19,23-24H,13H2,1H3
InChIKeyGCONHLYNKFGVHH-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.09
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671399) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671399
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(-c2nnc(C(NCc3ccc(F)cc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C21H19FN4O2/c1-27-17-10-6-15(7-11-17)20-25-26-21(28-20)19(18-3-2-12-23-18)24-13-14-4-8-16(22)9-5-14/h2-12,19,23-24H,13H2,1H3
InChIKeyGCONHLYNKFGVHH-UHFFFAOYSA-N
XLogP4.09
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2403411
2-(4-Methoxyphenyl)-5-[(2,3,5-triphenylpyrrol-1-yl)methyl]-1,3,4-oxadiazole
CID 53326875
N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671393
N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671395
N-(3,4-difluorophenyl)-1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 27655515
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine
CID 72140734
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 72142056
2-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 72204283
2-[3-(1H-indol-3-yl)propyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 72204284
N-benzyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(1H-pyrrol-2-yl)methanamine
CID 90671388
N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671392
N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671394

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671399) is N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is COc1ccc(-c2nnc(C(NCc3ccc(F)cc3)c3ccc[nH]3)o2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is GCONHLYNKFGVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-27-17-10-6-15(7-11-17)20-25-26-21(28-20)19(18-3-2-12-23-18)24-13-14-4-8-16(22)9-5-14/h2-12,19,23-24H,13H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 378.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).