3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide

C13H23F3N4O — CID 103369423

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide
SMILESNC(=NO)C(CN1CCC(N2CCCCC2)C1)C(F)(F)F
InChIInChI=1S/C13H23F3N4O/c14-13(15,16)11(12(17)18-21)9-19-7-4-10(8-19)20-5-2-1-3-6-20/h10-11,21H,1-9H2,(H2,17,18)
InChIKeyANOWGFVEJGRQTH-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.47
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide (PubChem CID 103369423) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide
PubChem CID103369423
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide
SMILESNC(=NO)C(CN1CCC(N2CCCCC2)C1)C(F)(F)F
InChIInChI=1S/C13H23F3N4O/c14-13(15,16)11(12(17)18-21)9-19-7-4-10(8-19)20-5-2-1-3-6-20/h10-11,21H,1-9H2,(H2,17,18)
InChIKeyANOWGFVEJGRQTH-UHFFFAOYSA-N
XLogP1.47
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369272
N'-hydroxy-2-methyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanimidamide
CID 76986941
3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide
CID 103369390
3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 175318874
1-(3-piperidin-1-ylpyrrolidin-1-yl)butan-2-ol
CID 63170952
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369847
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanimidamide
CID 103369265
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanimidamide
CID 103370267
(2S)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-2-amine
CID 103934640
N'-hydroxy-2-[1-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]cyclopropyl]ethanimidamide
CID 77071619
N'-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanimidamide
CID 76986945
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide (CID 103369423) is 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide is NC(=NO)C(CN1CCC(N2CCCCC2)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide?
The InChIKey is ANOWGFVEJGRQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O/c14-13(15,16)11(12(17)18-21)9-19-7-4-10(8-19)20-5-2-1-3-6-20/h10-11,21H,1-9H2,(H2,17,18).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide has a molecular weight of 308.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103369423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).