(3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol

C16H19F3N4O2 — CID 153135594

IUPAC(3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol
SMILESCNC(CN1CC[C@H](O)C1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H19F3N4O2/c1-20-13(9-23-6-5-12(24)8-23)10-3-2-4-11(7-10)14-21-15(25-22-14)16(17,18)19/h2-4,7,12-13,20,24H,5-6,8-9H2,1H3/t12-,13?/m0/s1
InChIKeyVXPMGYMPGVIFMD-UEWDXFNNSA-N
MW356.35 g/mol
LogP2.08
Rot. Bonds5

About (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol

(3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol (PubChem CID 153135594) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol
PubChem CID153135594
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name(3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol
SMILESCNC(CN1CC[C@H](O)C1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H19F3N4O2/c1-20-13(9-23-6-5-12(24)8-23)10-3-2-4-11(7-10)14-21-15(25-22-14)16(17,18)19/h2-4,7,12-13,20,24H,5-6,8-9H2,1H3/t12-,13?/m0/s1
InChIKeyVXPMGYMPGVIFMD-UEWDXFNNSA-N
XLogP2.08
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-fluorophenyl)-3-(methylamino)propyl]pyrrolidin-3-ol
CID 62943222
(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
CID 22862233
[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 124740786
(3S)-3-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide
CID 140763375
(3R)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963343
2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one
CID 156780383
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
(3S)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-3-ol
CID 111448298
2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride
CID 70496410
2-[(2R)-1-(3-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 140897758
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide
CID 140763290
1-[3-morpholin-4-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 147042694

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol (CID 153135594) is (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol is CNC(CN1CC[C@H](O)C1)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol?
The InChIKey is VXPMGYMPGVIFMD-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-20-13(9-23-6-5-12(24)8-23)10-3-2-4-11(7-10)14-21-15(25-22-14)16(17,18)19/h2-4,7,12-13,20,24H,5-6,8-9H2,1H3/t12-,13?/m0/s1.
What are the key properties of (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol?
(3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol has a molecular weight of 356.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 153135594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).