tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium

C19H24F3NO3Y-2 — CID 166108123

IUPACtert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium
SMILESCOc1cc(C(F)(F)F)[c-]cc1C1=CCCN(C(=O)OC(C)(C)C)C1.[CH3-].[Y]
InChIInChI=1S/C18H21F3NO3.CH3.Y/c1-17(2,3)25-16(23)22-9-5-6-12(11-22)14-8-7-13(18(19,20)21)10-15(14)24-4;;/h6,8,10H,5,9,11H2,1-4H3;1H3;/q2*-1;
InChIKeyOVQPQXACZROLSR-UHFFFAOYSA-N
MW460.31 g/mol
LogP4.99
Rot. Bonds2

About tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium

tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium (PubChem CID 166108123) has the molecular formula C19H24F3NO3Y-2 and a molecular weight of 460.31 g/mol. Its IUPAC name is tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium.

Molecular Properties

Compound Nametert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium
PubChem CID166108123
Molecular FormulaC19H24F3NO3Y-2
Molecular Weight460.31 g/mol
Exact Mass460.08
IUPAC Nametert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium
SMILESCOc1cc(C(F)(F)F)[c-]cc1C1=CCCN(C(=O)OC(C)(C)C)C1.[CH3-].[Y]
InChIInChI=1S/C18H21F3NO3.CH3.Y/c1-17(2,3)25-16(23)22-9-5-6-12(11-22)14-8-7-13(18(19,20)21)10-15(14)24-4;;/h6,8,10H,5,9,11H2,1-4H3;1H3;/q2*-1;
InChIKeyOVQPQXACZROLSR-UHFFFAOYSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium?
The IUPAC name of tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium (CID 166108123) is tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium.
What is the SMILES notation for tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium?
The canonical SMILES for tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium is COc1cc(C(F)(F)F)[c-]cc1C1=CCCN(C(=O)OC(C)(C)C)C1.[CH3-].[Y].
What is the InChIKey of tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium?
The InChIKey is OVQPQXACZROLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3NO3.CH3.Y/c1-17(2,3)25-16(23)22-9-5-6-12(11-22)14-8-7-13(18(19,20)21)10-15(14)24-4;;/h6,8,10H,5,9,11H2,1-4H3;1H3;/q2*-1;.
What are the key properties of tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium?
tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium has a molecular weight of 460.31 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium is sourced from PubChem (CID 166108123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).