(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one

C20H21F4N3O — CID 125165519

IUPAC(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2ccccn2)N1Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H21F4N3O/c21-18-6-4-15(20(22,23)24)11-14(18)13-27-17(5-7-19(27)28)8-10-25-12-16-3-1-2-9-26-16/h1-4,6,9,11,17,25H,5,7-8,10,12-13H2/t17-/m0/s1
InChIKeyKFDQEGDVEFXYPS-KRWDZBQOSA-N
MW395.40 g/mol
LogP3.91
Rot. Bonds7

About (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one

(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one (PubChem CID 125165519) has the molecular formula C20H21F4N3O and a molecular weight of 395.40 g/mol. Its IUPAC name is (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
PubChem CID125165519
Molecular FormulaC20H21F4N3O
Molecular Weight395.40 g/mol
Exact Mass395.16
IUPAC Name(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2ccccn2)N1Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H21F4N3O/c21-18-6-4-15(20(22,23)24)11-14(18)13-27-17(5-7-19(27)28)8-10-25-12-16-3-1-2-9-26-16/h1-4,6,9,11,17,25H,5,7-8,10,12-13H2/t17-/m0/s1
InChIKeyKFDQEGDVEFXYPS-KRWDZBQOSA-N
XLogP3.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[(3-fluoro-4-methylphenyl)methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125160339
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
CID 45194873
(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42239593
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 45249274
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355058
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355055
(5R)-1-[(3-fluorophenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42377292
1-[(3-fluoro-4-methylphenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45195483
(5R)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26280880
(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42483775
(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125163435
(5S)-1-cyclopentyl-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 31074339

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one (CID 125165519) is (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one is O=C1CC[C@@H](CCNCc2ccccn2)N1Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is KFDQEGDVEFXYPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21F4N3O/c21-18-6-4-15(20(22,23)24)11-14(18)13-27-17(5-7-19(27)28)8-10-25-12-16-3-1-2-9-26-16/h1-4,6,9,11,17,25H,5,7-8,10,12-13H2/t17-/m0/s1.
What are the key properties of (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 395.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 125165519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).