3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C16H16F3N3O2 — CID 71972841

IUPAC3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1C(NCc2cc[nH]c2)CCN1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-3-1-2-12(8-13)22-7-5-14(15(22)23)21-10-11-4-6-20-9-11/h1-4,6,8-9,14,20-21H,5,7,10H2
InChIKeyJTEQMXPDVRFUDA-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.81
Rot. Bonds5

About 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one

3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 71972841) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID71972841
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1C(NCc2cc[nH]c2)CCN1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-3-1-2-12(8-13)22-7-5-14(15(22)23)21-10-11-4-6-20-9-11/h1-4,6,8-9,14,20-21H,5,7,10H2
InChIKeyJTEQMXPDVRFUDA-UHFFFAOYSA-N
XLogP2.81
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
CID 167917563
sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate
CID 139001995
methyl 2-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethoxy]acetate
CID 139000528
2-(2-methoxyethylamino)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 119787510
2-amino-3-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pentanamide
CID 119787502
(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120793465
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
CID 146088616
sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate
CID 139010568
(3R)-3-(4-hydroxypiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 95904468
5-amino-2-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]benzamide;hydrochloride
CID 120633308

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 71972841) is 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one is O=C1C(NCc2cc[nH]c2)CCN1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is JTEQMXPDVRFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-3-1-2-12(8-13)22-7-5-14(15(22)23)21-10-11-4-6-20-9-11/h1-4,6,8-9,14,20-21H,5,7,10H2.
What are the key properties of 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 339.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-3-ylmethylamino)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 71972841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).