(1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

C24H22FN3O2 — CID 69206362

IUPAC(1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc([C@H](N)Cc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2)n1
InChIInChI=1S/C24H22FN3O2/c1-16-27-24(30-28-16)22(26)13-17-7-9-19(10-8-17)20-11-12-23(21(25)14-20)29-15-18-5-3-2-4-6-18/h2-12,14,22H,13,15,26H2,1H3/t22-/m1/s1
InChIKeyNJPAEAVPEIOEDE-JOCHJYFZSA-N
MW403.46 g/mol
LogP5.01
Rot. Bonds7

About (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

(1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 69206362) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID69206362
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name(1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc([C@H](N)Cc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2)n1
InChIInChI=1S/C24H22FN3O2/c1-16-27-24(30-28-16)22(26)13-17-7-9-19(10-8-17)20-11-12-23(21(25)14-20)29-15-18-5-3-2-4-6-18/h2-12,14,22H,13,15,26H2,1H3/t22-/m1/s1
InChIKeyNJPAEAVPEIOEDE-JOCHJYFZSA-N
XLogP5.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 69206362) is (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc([C@H](N)Cc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2)n1.
What is the InChIKey of (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is NJPAEAVPEIOEDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-16-27-24(30-28-16)22(26)13-17-7-9-19(10-8-17)20-11-12-23(21(25)14-20)29-15-18-5-3-2-4-6-18/h2-12,14,22H,13,15,26H2,1H3/t22-/m1/s1.
What are the key properties of (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
(1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 403.46 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 69206362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).