N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide

C15H15F3N4O2S — CID 87457792

IUPACN'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide
SMILESN/C(=N\O)c1cnc(N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)s1
InChIInChI=1S/C15H15F3N4O2S/c16-15(17,18)10-3-1-2-4-11(10)24-9-5-6-22(8-9)14-20-7-12(25-14)13(19)21-23/h1-4,7,9,23H,5-6,8H2,(H2,19,21)/t9-/m0/s1
InChIKeyMXRHAZPATCJHAJ-VIFPVBQESA-N
MW372.37 g/mol
LogP2.91
Rot. Bonds4

About N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide

N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide (PubChem CID 87457792) has the molecular formula C15H15F3N4O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide
PubChem CID87457792
Molecular FormulaC15H15F3N4O2S
Molecular Weight372.37 g/mol
Exact Mass372.09
IUPAC NameN'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide
SMILESN/C(=N\O)c1cnc(N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)s1
InChIInChI=1S/C15H15F3N4O2S/c16-15(17,18)10-3-1-2-4-11(10)24-9-5-6-22(8-9)14-20-7-12(25-14)13(19)21-23/h1-4,7,9,23H,5-6,8H2,(H2,19,21)/t9-/m0/s1
InChIKeyMXRHAZPATCJHAJ-VIFPVBQESA-N
XLogP2.91
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide?
The IUPAC name of N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide (CID 87457792) is N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide is N/C(=N\O)c1cnc(N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)s1.
What is the InChIKey of N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide?
The InChIKey is MXRHAZPATCJHAJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15F3N4O2S/c16-15(17,18)10-3-1-2-4-11(10)24-9-5-6-22(8-9)14-20-7-12(25-14)13(19)21-23/h1-4,7,9,23H,5-6,8H2,(H2,19,21)/t9-/m0/s1.
What are the key properties of N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide?
N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide has a molecular weight of 372.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 87457792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).