N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide

C20H17F3N2O3 — CID 162098400

IUPACN'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide
SMILESC#CC(O)CC(=O)NNC(=O)c1ccccc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O3/c1-2-16(26)12-18(27)24-25-19(28)17-6-4-3-5-14(17)11-13-7-9-15(10-8-13)20(21,22)23/h1,3-10,16,26H,11-12H2,(H,24,27)(H,25,28)
InChIKeyLYKQXBRFFJABTI-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.44
Rot. Bonds5

About N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide

N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide (PubChem CID 162098400) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide
PubChem CID162098400
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC NameN'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide
SMILESC#CC(O)CC(=O)NNC(=O)c1ccccc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O3/c1-2-16(26)12-18(27)24-25-19(28)17-6-4-3-5-14(17)11-13-7-9-15(10-8-13)20(21,22)23/h1,3-10,16,26H,11-12H2,(H,24,27)(H,25,28)
InChIKeyLYKQXBRFFJABTI-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide?
The IUPAC name of N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide (CID 162098400) is N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide.
What is the SMILES notation for N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide?
The canonical SMILES for N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide is C#CC(O)CC(=O)NNC(=O)c1ccccc1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide?
The InChIKey is LYKQXBRFFJABTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-2-16(26)12-18(27)24-25-19(28)17-6-4-3-5-14(17)11-13-7-9-15(10-8-13)20(21,22)23/h1,3-10,16,26H,11-12H2,(H,24,27)(H,25,28).
What are the key properties of N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide?
N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide has a molecular weight of 390.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-hydroxypent-4-ynoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide is sourced from PubChem (CID 162098400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).