(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine

C20H21FN4O2 — CID 120760770

IUPAC(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2nc(COc3ccc(F)cc3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21FN4O2/c21-15-6-8-16(9-7-15)26-13-19-23-20(27-24-19)12-25-10-17(18(22)11-25)14-4-2-1-3-5-14/h1-9,17-18H,10-13,22H2/t17-,18+/m0/s1
InChIKeyHAZIEQYLZLYWET-ZWKOTPCHSA-N
MW368.41 g/mol
LogP2.71
Rot. Bonds6

About (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120760770) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120760770
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2nc(COc3ccc(F)cc3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21FN4O2/c21-15-6-8-16(9-7-15)26-13-19-23-20(27-24-19)12-25-10-17(18(22)11-25)14-4-2-1-3-5-14/h1-9,17-18H,10-13,22H2/t17-,18+/m0/s1
InChIKeyHAZIEQYLZLYWET-ZWKOTPCHSA-N
XLogP2.71
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86916726
(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761572
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 42095742
[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-phenylmethanol
CID 134043042
1-[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanol
CID 111113774
3-[(4-fluorophenoxy)methyl]-5-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 87022085
(3aS,6aR)-2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680709
(2R,6R)-4-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,6-dimethylmorpholine
CID 94017624
(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120770063
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
[(3R,4R)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758297
(3S,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770114

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine (CID 120760770) is (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(Cc2nc(COc3ccc(F)cc3)no2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is HAZIEQYLZLYWET-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-15-6-8-16(9-7-15)26-13-19-23-20(27-24-19)12-25-10-17(18(22)11-25)14-4-2-1-3-5-14/h1-9,17-18H,10-13,22H2/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 368.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120760770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).