4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide

C20H23F3N4O4 — CID 88542273

IUPAC4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide
SMILESN/C(=N\O)N1CCC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC1
InChIInChI=1S/C20H23F3N4O4/c21-20(22,23)30-16-4-2-1-3-14(16)17-15(18(31-26-17)12-5-6-12)11-29-13-7-9-27(10-8-13)19(24)25-28/h1-4,12-13,28H,5-11H2,(H2,24,25)
InChIKeyNBUKFDHBYPXHTF-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.80
Rot. Bonds6

About 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide

4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide (PubChem CID 88542273) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide
PubChem CID88542273
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide
SMILESN/C(=N\O)N1CCC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC1
InChIInChI=1S/C20H23F3N4O4/c21-20(22,23)30-16-4-2-1-3-14(16)17-15(18(31-26-17)12-5-6-12)11-29-13-7-9-27(10-8-13)19(24)25-28/h1-4,12-13,28H,5-11H2,(H2,24,25)
InChIKeyNBUKFDHBYPXHTF-UHFFFAOYSA-N
XLogP3.80
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.80
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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Related Compounds

4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 164566531
4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate
CID 86710298
cis-(1R,3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclopentan-1-amine
CID 139407011
methyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
CID 162649712
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 164566670
4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 174228818
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 162649522
5-cyclopropyl-4-[[(3S,5S,7S)-5-tricyclo[5.2.1.03,9]decanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 167152008
ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate
CID 169227527
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 118407656

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide?
The IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide (CID 88542273) is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide.
What is the SMILES notation for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide?
The canonical SMILES for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide is N/C(=N\O)N1CCC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC1.
What is the InChIKey of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide?
The InChIKey is NBUKFDHBYPXHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c21-20(22,23)30-16-4-2-1-3-14(16)17-15(18(31-26-17)12-5-6-12)11-29-13-7-9-27(10-8-13)19(24)25-28/h1-4,12-13,28H,5-11H2,(H2,24,25).
What are the key properties of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide?
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide has a molecular weight of 440.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide is sourced from PubChem (CID 88542273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).