(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C21H24ClFN4O — CID 120761882

IUPAC(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(-c2noc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)n2)cc1F.Cl
InChIInChI=1S/C21H23FN4O.ClH/c1-13-8-9-16(10-18(13)22)20-24-21(27-25-20)14(2)26-11-17(19(23)12-26)15-6-4-3-5-7-15;/h3-10,14,17,19H,11-12,23H2,1-2H3;1H/t14?,17-,19+;/m0./s1
InChIKeyXUKQOHOVKMPZIS-LKPSYWJZSA-N
MW402.90 g/mol
LogP4.09
Rot. Bonds4

About (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120761882) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120761882
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(-c2noc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)n2)cc1F.Cl
InChIInChI=1S/C21H23FN4O.ClH/c1-13-8-9-16(10-18(13)22)20-24-21(27-25-20)14(2)26-11-17(19(23)12-26)15-6-4-3-5-7-15;/h3-10,14,17,19H,11-12,23H2,1-2H3;1H/t14?,17-,19+;/m0./s1
InChIKeyXUKQOHOVKMPZIS-LKPSYWJZSA-N
XLogP4.09
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-phenyl-1-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120761263
[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759864
(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 120761578
(3S,4R)-4-phenyl-1-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120760924
(3R)-1-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 98762941
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(8aS)-7-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 98773637
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
3-(3-fluoro-4-methylphenyl)-5-[1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 126771667
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 99821665
1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816708
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120761882) is (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cc1ccc(-c2noc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)n2)cc1F.Cl.
What is the InChIKey of (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is XUKQOHOVKMPZIS-LKPSYWJZSA-N. The full InChI is InChI=1S/C21H23FN4O.ClH/c1-13-8-9-16(10-18(13)22)20-24-21(27-25-20)14(2)26-11-17(19(23)12-26)15-6-4-3-5-7-15;/h3-10,14,17,19H,11-12,23H2,1-2H3;1H/t14?,17-,19+;/m0./s1.
What are the key properties of (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120761882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).