methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate

C26H20F3NO2 — CID 175457705

IUPACmethyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccccc1)(N=C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H20F3NO2/c1-32-23(31)19-25(26(27,28)29,18-17-20-11-5-2-6-12-20)30-24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,19H2,1H3
InChIKeyPQWZKSXZBGJHPV-UHFFFAOYSA-N
MW435.45 g/mol
LogP5.44
Rot. Bonds5

About methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate

methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate (PubChem CID 175457705) has the molecular formula C26H20F3NO2 and a molecular weight of 435.45 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate
PubChem CID175457705
Molecular FormulaC26H20F3NO2
Molecular Weight435.45 g/mol
Exact Mass435.14
IUPAC Namemethyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccccc1)(N=C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H20F3NO2/c1-32-23(31)19-25(26(27,28)29,18-17-20-11-5-2-6-12-20)30-24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,19H2,1H3
InChIKeyPQWZKSXZBGJHPV-UHFFFAOYSA-N
XLogP5.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate (CID 175457705) is methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate is COC(=O)CC(C#Cc1ccccc1)(N=C(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate?
The InChIKey is PQWZKSXZBGJHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO2/c1-32-23(31)19-25(26(27,28)29,18-17-20-11-5-2-6-12-20)30-24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,19H2,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate?
methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate has a molecular weight of 435.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-5-phenyl-3-(trifluoromethyl)pent-4-ynoate is sourced from PubChem (CID 175457705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).