(3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one

C20H20F4N2O2 — CID 95783539

IUPAC(3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one
SMILESCN(Cc1ccccc1OCC(F)(F)F)[C@H]1CCN(c2ccccc2F)C1=O
InChIInChI=1S/C20H20F4N2O2/c1-25(12-14-6-2-5-9-18(14)28-13-20(22,23)24)17-10-11-26(19(17)27)16-8-4-3-7-15(16)21/h2-9,17H,10-13H2,1H3/t17-/m0/s1
InChIKeyBMWVWNUYZYWTRU-KRWDZBQOSA-N
MW396.38 g/mol
LogP4.00
Rot. Bonds6

About (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one

(3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one (PubChem CID 95783539) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one
PubChem CID95783539
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name(3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one
SMILESCN(Cc1ccccc1OCC(F)(F)F)[C@H]1CCN(c2ccccc2F)C1=O
InChIInChI=1S/C20H20F4N2O2/c1-25(12-14-6-2-5-9-18(14)28-13-20(22,23)24)17-10-11-26(19(17)27)16-8-4-3-7-15(16)21/h2-9,17H,10-13H2,1H3/t17-/m0/s1
InChIKeyBMWVWNUYZYWTRU-KRWDZBQOSA-N
XLogP4.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-fluorophenyl)-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrrolidin-2-one
CID 95623597
1-(2-fluorophenyl)-3-[methyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-2-one
CID 139015673
3-[[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]propanoic acid
CID 129414901
(3R)-1-(2-fluorophenyl)-3-[methyl(3-propan-2-yloxypropyl)amino]pyrrolidin-2-one
CID 97316471
(3R)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl-methylamino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 124619263
tert-butyl N-[3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]propyl]-N-methylcarbamate
CID 119037327
(3R)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 95623639
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 120751933
(3R)-1-(2-fluorophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]pyrrolidin-2-one
CID 95623647
methyl 4-[[[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 97159507
1-(2-methoxyphenyl)-3-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrrolidin-2-one
CID 136546454
5-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-N-methylfuran-2-carboxamide
CID 75371035

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one (CID 95783539) is (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one is CN(Cc1ccccc1OCC(F)(F)F)[C@H]1CCN(c2ccccc2F)C1=O.
What is the InChIKey of (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one?
The InChIKey is BMWVWNUYZYWTRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F4N2O2/c1-25(12-14-6-2-5-9-18(14)28-13-20(22,23)24)17-10-11-26(19(17)27)16-8-4-3-7-15(16)21/h2-9,17H,10-13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one?
(3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one has a molecular weight of 396.38 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluorophenyl)-3-[methyl-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 95783539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).