2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide

C16H15F3N4O3 — CID 172959956

IUPAC2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide
SMILESCn1nccc1C1OC1C/C(=N/NC(=O)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C16H15F3N4O3/c1-23-10(6-7-20-23)14-12(26-14)8-13(16(17,18)19)21-22-15(25)9-4-2-3-5-11(9)24/h2-7,12,14,24H,8H2,1H3,(H,22,25)/b21-13-
InChIKeyWRXPNIQWDLHPDV-BKUYFWCQSA-N
MW368.32 g/mol
LogP2.30
Rot. Bonds5

About 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide

2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide (PubChem CID 172959956) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide
PubChem CID172959956
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide
SMILESCn1nccc1C1OC1C/C(=N/NC(=O)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C16H15F3N4O3/c1-23-10(6-7-20-23)14-12(26-14)8-13(16(17,18)19)21-22-15(25)9-4-2-3-5-11(9)24/h2-7,12,14,24H,8H2,1H3,(H,22,25)/b21-13-
InChIKeyWRXPNIQWDLHPDV-BKUYFWCQSA-N
XLogP2.30
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide?
The IUPAC name of 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide (CID 172959956) is 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide is Cn1nccc1C1OC1C/C(=N/NC(=O)c1ccccc1O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide?
The InChIKey is WRXPNIQWDLHPDV-BKUYFWCQSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-23-10(6-7-20-23)14-12(26-14)8-13(16(17,18)19)21-22-15(25)9-4-2-3-5-11(9)24/h2-7,12,14,24H,8H2,1H3,(H,22,25)/b21-13-.
What are the key properties of 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide?
2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide has a molecular weight of 368.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-3-[3-(2-methylpyrazol-3-yl)oxiran-2-yl]propan-2-ylidene]amino]benzamide is sourced from PubChem (CID 172959956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).