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

C20H24F3N5O2 — CID 138032105

IUPAC1-[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
SMILESO=C1CCCN1CC(NCc1nnc2n1CCOCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)15-4-1-3-14(11-15)16(13-27-7-2-5-19(27)29)24-12-18-26-25-17-6-9-30-10-8-28(17)18/h1,3-4,11,16,24H,2,5-10,12-13H2
InChIKeySQZHNGAYBHDNIV-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.32
Rot. Bonds6

About 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

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 (PubChem CID 138032105) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID138032105
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name1-[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
SMILESO=C1CCCN1CC(NCc1nnc2n1CCOCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)15-4-1-3-14(11-15)16(13-27-7-2-5-19(27)29)24-12-18-26-25-17-6-9-30-10-8-28(17)18/h1,3-4,11,16,24H,2,5-10,12-13H2
InChIKeySQZHNGAYBHDNIV-UHFFFAOYSA-N
XLogP2.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
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1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
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N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
3,5-dimethyl-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2-oxazole-4-sulfonamide
CID 51946541
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94118050
(2R)-2-methylsulfanyl-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51953556
1-methyl-2-oxo-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
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N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide
CID 51946543
(3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide
CID 51948108
N-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzamide
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1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCN1CC(NCc1nnc2n1CCOCC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is SQZHNGAYBHDNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c21-20(22,23)15-4-1-3-14(11-15)16(13-27-7-2-5-19(27)29)24-12-18-26-25-17-6-9-30-10-8-28(17)18/h1,3-4,11,16,24H,2,5-10,12-13H2.
What are the key properties of 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?
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 has a molecular weight of 423.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138032105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).