4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile

C21H21FN4O2 — CID 86869618

IUPAC4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C21H21FN4O2/c1-15(2)26(12-17-5-3-16(11-23)4-6-17)13-21-24-20(25-28-21)14-27-19-9-7-18(22)8-10-19/h3-10,15H,12-14H2,1-2H3
InChIKeySMBPTWGFJOUFEJ-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.07
Rot. Bonds8

About 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile

4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile (PubChem CID 86869618) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile
PubChem CID86869618
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C21H21FN4O2/c1-15(2)26(12-17-5-3-16(11-23)4-6-17)13-21-24-20(25-28-21)14-27-19-9-7-18(22)8-10-19/h3-10,15H,12-14H2,1-2H3
InChIKeySMBPTWGFJOUFEJ-UHFFFAOYSA-N
XLogP4.07
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile with MolForge

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Related Compounds

4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
2-(4-fluorophenoxy)-N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 134018560
1-[(2R)-1-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]piperidin-2-one
CID 99838329
1-[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanol
CID 111113774
(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842810
5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86916726
4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile
CID 56520975
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110929749
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 86866924
4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile
CID 55989637
3-[(4-fluorophenoxy)methyl]-5-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 87022085

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile (CID 86869618) is 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile is CC(C)N(Cc1ccc(C#N)cc1)Cc1nc(COc2ccc(F)cc2)no1.
What is the InChIKey of 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
The InChIKey is SMBPTWGFJOUFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-15(2)26(12-17-5-3-16(11-23)4-6-17)13-21-24-20(25-28-21)14-27-19-9-7-18(22)8-10-19/h3-10,15H,12-14H2,1-2H3.
What are the key properties of 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile has a molecular weight of 380.42 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 86869618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).