2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C16H20F3N3O3 — CID 87348036

IUPAC2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESC/C(CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(N)=O)=N\O
InChIInChI=1S/C16H20F3N3O3/c1-10(21-24)8-22-6-2-3-12(22)9-25-14-5-4-11(16(17,18)19)7-13(14)15(20)23/h4-5,7,12,24H,2-3,6,8-9H2,1H3,(H2,20,23)/b21-10+/t12-/m0/s1
InChIKeyCKNLOJSYOLGKDU-SQWLXVSWSA-N
MW359.35 g/mol
LogP2.50
Rot. Bonds6

About 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 87348036) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
PubChem CID87348036
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESC/C(CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(N)=O)=N\O
InChIInChI=1S/C16H20F3N3O3/c1-10(21-24)8-22-6-2-3-12(22)9-25-14-5-4-11(16(17,18)19)7-13(14)15(20)23/h4-5,7,12,24H,2-3,6,8-9H2,1H3,(H2,20,23)/b21-10+/t12-/m0/s1
InChIKeyCKNLOJSYOLGKDU-SQWLXVSWSA-N
XLogP2.50
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate
CID 66643189
2-[[(3R)-piperidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 67303342
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
2,5-difluoro-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 122485930
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
2-(3,3-dimethyl-2-oxobutoxy)-5-(trifluoromethyl)benzamide
CID 67303889
2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 167854652
2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide
CID 167907655
2-[[(3S)-morpholin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68717489
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 71205455
2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 87348036) is 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is C/C(CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(N)=O)=N\O.
What is the InChIKey of 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is CKNLOJSYOLGKDU-SQWLXVSWSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-10(21-24)8-22-6-2-3-12(22)9-25-14-5-4-11(16(17,18)19)7-13(14)15(20)23/h4-5,7,12,24H,2-3,6,8-9H2,1H3,(H2,20,23)/b21-10+/t12-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 359.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87348036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).