1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C22H23F3N2O3 — CID 86884933

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(NCc1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)17-4-1-3-16(12-17)18(14-27-8-2-5-21(27)28)26-13-15-6-7-19-20(11-15)30-10-9-29-19/h1,3-4,6-7,11-12,18,26H,2,5,8-10,13-14H2
InChIKeyIKHXAXMVKXQVOB-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.93
Rot. Bonds6

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 86884933) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID86884933
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(NCc1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)17-4-1-3-16(12-17)18(14-27-8-2-5-21(27)28)26-13-15-6-7-19-20(11-15)30-10-9-29-19/h1,3-4,6-7,11-12,18,26H,2,5,8-10,13-14H2
InChIKeyIKHXAXMVKXQVOB-UHFFFAOYSA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 51952418
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
1-[2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 138032105
1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 124699954
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94118050
4-(methoxymethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 55714545
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55714605
(2R)-2-methylsulfanyl-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51953556
3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 55714668
1-[(2S)-2-[(6-methoxynaphthalen-2-yl)methylamino]-2-phenylethyl]pyrrolidin-2-one
CID 94154287
1-methyl-2-oxo-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
CID 51948068
3,5-dimethyl-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2-oxazole-4-sulfonamide
CID 51946541

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 86884933) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is O=C1CCCN1CC(NCc1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is IKHXAXMVKXQVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)17-4-1-3-16(12-17)18(14-27-8-2-5-21(27)28)26-13-15-6-7-19-20(11-15)30-10-9-29-19/h1,3-4,6-7,11-12,18,26H,2,5,8-10,13-14H2.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 420.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 86884933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).