N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide

C16H14F3N3O3S — CID 132970325

IUPACN'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide
SMILESN/C(=N\OC1CCN(c2cccc(OC(F)(F)F)c2)C1=O)c1ccsc1
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)24-12-3-1-2-11(8-12)22-6-4-13(15(22)23)25-21-14(20)10-5-7-26-9-10/h1-3,5,7-9,13H,4,6H2,(H2,20,21)
InChIKeyRVTJHVXAPUTWJU-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.09
Rot. Bonds5

About N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide

N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide (PubChem CID 132970325) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide.

Molecular Properties

Compound NameN'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide
PubChem CID132970325
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC NameN'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide
SMILESN/C(=N\OC1CCN(c2cccc(OC(F)(F)F)c2)C1=O)c1ccsc1
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)24-12-3-1-2-11(8-12)22-6-4-13(15(22)23)25-21-14(20)10-5-7-26-9-10/h1-3,5,7-9,13H,4,6H2,(H2,20,21)
InChIKeyRVTJHVXAPUTWJU-UHFFFAOYSA-N
XLogP3.09
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
(3R)-3-(4-hydroxypiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 95904468
1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one
CID 139544152
N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
(3R)-3-[4-(4-hydroxybenzoyl)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 96503326
sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate
CID 139010568
N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-N-phenylformamide
CID 87780735
(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120793465
2-(2-methoxyethylamino)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 119787510
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67222724
2-amino-3-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pentanamide
CID 119787502
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715

Frequently Asked Questions

What is the IUPAC name of N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide?
The IUPAC name of N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide (CID 132970325) is N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide.
What is the SMILES notation for N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide?
The canonical SMILES for N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide is N/C(=N\OC1CCN(c2cccc(OC(F)(F)F)c2)C1=O)c1ccsc1.
What is the InChIKey of N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide?
The InChIKey is RVTJHVXAPUTWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c17-16(18,19)24-12-3-1-2-11(8-12)22-6-4-13(15(22)23)25-21-14(20)10-5-7-26-9-10/h1-3,5,7-9,13H,4,6H2,(H2,20,21).
What are the key properties of N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide?
N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide has a molecular weight of 385.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide is sourced from PubChem (CID 132970325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).